MiMeDB: Showing metabocard for Petunidin 3-O-(acetylglucoside) (MMDBc0033702)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:59:36 UTC

Update Date

2022-08-31 22:37:52 UTC

Metabolite ID

MMDBc0033702

Metabolite Identification

Common Name

Petunidin 3-O-(acetylglucoside)

Description

Petunidin 3-O-(acetylglucoside) is an anthocyanin, which is a class of polyphenol. Anthocyanins are plant pigments found in many red berries including grape and grape skin. The cell wall of S. cerevisiae is permeable to anthocyanins and as a consequence the anthocyanins can be retained by yeast during wine-making, which can have an influence on wine color. [PMID: 12822951 ]

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Petunidin 3-O-(6''-acetyl-glucoside)
  Mrv1652309241722372D          

 42 45  0  0  1  0            999 V2000
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  1  0  0  0
M  CHG  1  22   1
M  END

HMDB0301901
     RDKit          3D
Petunidin 3-(6''-acetylglucoside)
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.3426   -1.9098    5.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.7726    5.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.4451    4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -1.2879    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -0.9476    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.3575    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.1568    2.2059 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8594    2.3530    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    3.1150    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    4.4095    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    5.2044    2.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    4.9168    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    4.1513    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    4.6494   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.8852    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.1198   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    0.8223    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.0796   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.5153   -1.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5056    0.2337   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.1159   -3.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9283   -1.3394   -3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.4514   -4.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -2.6612   -4.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -2.6456   -5.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -3.7366   -4.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.9041   -2.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4893    2.2388   -2.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.2150   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8011   -1.0399   -1.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.0965   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4195    0.8380    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.8892    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -3.0361    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -3.9553    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -3.4073    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.5818    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -2.3315    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.9277    6.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -1.7755    5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.5780    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.7487    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    5.1055    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    5.9029    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    4.1133   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4311   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.6391   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.5422   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.7599   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -1.9454   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   -2.7797   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -1.6383   -6.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -3.4747   -6.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.7835   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.7835   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    0.8430   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.3086   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9964   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.7943    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.7091    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -4.7978    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -4.9360    4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  6
 21 48  1  6
 22 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  6
 28 55  1  0
 29 56  1  1
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1   7   1
M  END

Petunidin 3-O-(6''-acetyl-glucoside)
  Mrv1652309241722372D          

 42 45  0  0  1  0            999 V2000
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  1  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
MMDBc0033702

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1

> <INCHI_KEY>
GPUBWXUQPURXOQ-BKSKZGTRSA-O

> <FORMULA>
C24H25O13

> <MOLECULAR_WEIGHT>
521.4475

> <EXACT_MASS>
521.129515886

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.16309390264958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.5633999999999995

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.542558714970716

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358832746607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

> <JCHEM_POLAR_SURFACE_AREA>
208.73999999999998

> <JCHEM_REFRACTIVITY>
131.87219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301901
     RDKit          3D
Petunidin 3-(6''-acetylglucoside)
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.3426   -1.9098    5.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.7726    5.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.4451    4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -1.2879    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -0.9476    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.3575    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.1568    2.2059 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8594    2.3530    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    3.1150    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    4.4095    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    5.2044    2.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    4.9168    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    4.1513    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    4.6494   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.8852    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.1198   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    0.8223    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.0796   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.5153   -1.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5056    0.2337   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.1159   -3.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9283   -1.3394   -3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.4514   -4.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -2.6612   -4.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -2.6456   -5.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -3.7366   -4.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.9041   -2.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4893    2.2388   -2.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.2150   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8011   -1.0399   -1.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.0965   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4195    0.8380    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.8892    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -3.0361    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -3.9553    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -3.4073    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.5818    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -2.3315    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.9277    6.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -1.7755    5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.5780    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.7487    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    5.1055    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    5.9029    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    4.1133   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4311   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.6391   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.5422   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.7599   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -1.9454   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   -2.7797   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -1.6383   -6.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -3.4747   -6.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.7835   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.7835   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    0.8430   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.3086   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9964   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.7943    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.7091    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -4.7978    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -4.9360    4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  6
 21 48  1  6
 22 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  6
 28 55  1  0
 29 56  1  1
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Petunidin 3-O-(6''-acetyl-glucoside)              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11   34                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24                                                       
CONECT   34    9   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37    2   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0301901
HETATM    1  C1  UNL     1      -3.343  -1.910   5.839  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.411  -2.773   5.217  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.805  -2.445   4.024  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.024  -1.288   3.356  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.406  -0.948   2.141  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.672   0.358   1.546  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.528   1.157   2.206  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -2.859   2.353   1.814  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.769   3.115   2.581  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.110   4.410   2.127  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.004   5.204   2.854  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.580   4.917   0.982  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.696   4.151   0.253  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.137   4.649  -0.937  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.341   2.885   0.669  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.470   2.120  -0.040  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.120   0.822   0.400  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.239   0.080  -0.320  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.786   0.515  -1.224  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.506   0.234  -2.515  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.595   0.116  -3.364  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.928  -1.339  -3.625  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.070  -1.451  -4.415  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.655  -2.661  -4.759  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.871  -2.646  -5.624  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.185  -3.737  -4.355  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.781   0.904  -2.855  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.489   2.239  -2.666  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.234   0.215  -1.600  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.801  -1.040  -1.916  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.106   0.096  -0.648  1.00  0.00           C  
HETATM   32  O11 UNL     1       2.419   0.838   0.493  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.533  -1.889   1.643  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.311  -3.036   2.294  1.00  0.00           C  
HETATM   35  O12 UNL     1       0.587  -3.955   1.741  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.913  -3.407   3.520  1.00  0.00           C  
HETATM   37  O13 UNL     1      -0.646  -4.582   4.133  1.00  0.00           O  
HETATM   38  H1  UNL     1      -3.771  -2.331   6.763  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.870  -0.928   6.026  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.186  -1.775   5.089  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.736  -0.578   3.814  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.188   2.749   3.472  1.00  0.00           H  
HETATM   43  H6  UNL     1      -5.994   5.105   2.628  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.843   5.903   0.630  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.483   4.113  -1.405  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.005   2.431  -0.960  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.793   1.639  -1.144  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.315   0.542  -4.341  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.049  -1.760  -4.242  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.899  -1.945  -2.708  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.752  -2.780  -4.921  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.897  -1.638  -6.137  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.842  -3.475  -6.329  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.639   0.783  -3.575  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.224   2.783  -2.309  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.078   0.843  -1.163  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.301  -1.309  -1.114  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.014  -0.996  -0.377  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.474   1.794   0.179  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.033  -1.709   0.719  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.769  -4.798   2.222  1.00  0.00           H  
HETATM   62  H25 UNL     1      -1.031  -4.936   4.964  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   41
CONECT    5    6   33   33
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   13   44
CONECT   13   14   15   15
CONECT   14   45
CONECT   15   16
CONECT   16   17   17   46
CONECT   17   18
CONECT   18   19
CONECT   19   20   31   47
CONECT   20   21
CONECT   21   22   27   48
CONECT   22   23   49   50
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   51   52   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   31   56
CONECT   30   57
CONECT   31   32   58
CONECT   32   59
CONECT   33   34   60
CONECT   34   35   36   36
CONECT   35   61
CONECT   36   37
CONECT   37   62
END

HMDB0301901
     RDKit          3D
Petunidin 3-(6''-acetylglucoside)
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.3426   -1.9098    5.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.7726    5.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.4451    4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -1.2879    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -0.9476    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.3575    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    1.1568    2.2059 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.8594    2.3530    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    3.1150    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    4.4095    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    5.2044    2.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    4.9168    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    4.1513    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    4.6494   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.8852    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.1198   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    0.8223    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.0796   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.5153   -1.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5056    0.2337   -2.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.1159   -3.3639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9283   -1.3394   -3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.4514   -4.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -2.6612   -4.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -2.6456   -5.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -3.7366   -4.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.9041   -2.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4893    2.2388   -2.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.2150   -1.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8011   -1.0399   -1.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    0.0965   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4195    0.8380    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.8892    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -3.0361    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -3.9553    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -3.4073    3.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -4.5818    4.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -2.3315    6.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.9277    6.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862   -1.7755    5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.5780    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    2.7487    3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944    5.1055    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    5.9029    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    4.1133   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4311   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.6391   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.5422   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.7599   -4.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -1.9454   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515   -2.7797   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -1.6383   -6.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -3.4747   -6.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.7835   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.7835   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    0.8430   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.3086   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -0.9964   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.7943    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.7091    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -4.7978    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -4.9360    4.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36  3  1  0
 17  6  1  0
 31 19  1  0
 15  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  6
 21 48  1  6
 22 49  1  0
 22 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 27 54  1  6
 28 55  1  0
 29 56  1  1
 30 57  1  0
 31 58  1  1
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1   7   1
M  END

Synonyms

Not Available

Molecular Formula

C₂₄H₂₅O₁₃

Average Mass

521.4475

Monoisotopic Mass

521.129515886

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1

InChI Key

GPUBWXUQPURXOQ-BKSKZGTRSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Catechol
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.85	ALOGPS
logP	0.56	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	208.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.87 m³·mol⁻¹	ChemAxon
Polarizability	50.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1000090000-6d5a8dfa1d236f2d308c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1000090000-b66922539ea1b4bb88c2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06rf-9512000000-e05ac0d7df18beeccd6a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-9210070000-1e23f673769a90acb0fe	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000010000-7452af058240e9896e07	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-fe8afb22b3da5e0516ba	2016-08-03	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	131.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	115.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	320.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	450.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	429.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	194.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1529.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	336.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	797.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	176.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	202.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	140.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	65.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	469.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	642.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	78.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	321.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1750.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	678.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_1	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1482.86
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2649.16
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1493.72
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1116.7
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1391.57
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	872.373
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2511.49
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	3834.14
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1008.44
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1921.06
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1925.59
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1207.37
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	365.607
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1501.0
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1658.29
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	332.393
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	980.398
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2036.57
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2949.1
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1449.42
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1927.56
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1779.15
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2626.22
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1519.75
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	3406.27
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1834.84
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	2103.72
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2298.13
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_29	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1104.77
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_30	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1242.67
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	2388.65
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2469.14
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1747.7
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_34	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1979.11
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1929.89
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2611.4
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_37	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2456.42
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_38	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	2030.91
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_39	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2237.92
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_40	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1731.96
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_41	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2021.06
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_42	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3213.31
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_43	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2177.64
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_44	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2037.96
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	2845.18
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2734.26
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1549.83
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_48	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	2248.38
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_49	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2347.74
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2823.97
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_51	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1458.16
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1840.11
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2965.37
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1084.38
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1149.67
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_56	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1235.8
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_57	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2069.68
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_58	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1515.13
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_59	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1118.72
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_60	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1787.78
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_61	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1937.91
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_62	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	165.133
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_63	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1917.05
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_64	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1568.61
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_65	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1875.28
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1198.13
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	918.458
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1736.46
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_69	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2211.08
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_70	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2585.9
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_71	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1887.31
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_72	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2344.56
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_73	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1918.79
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_74	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1967.5
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_75	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2104.93
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_76	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	447.433
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_77	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1504.25
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_78	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3270.81
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_79	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	-99.031
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_80	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2084.83
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_81	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1786.94
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_82	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1189.93
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_83	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1918.29
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_84	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	2177.49
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_85	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2661.07
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_86	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2932.72
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_87	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1731.79
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_88	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2773.69
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_89	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2311.1
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_90	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2455.06
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_91	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	-402.351
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_92	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2541.43
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_93	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2900.6
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_94	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1126.47
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_95	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2310.31
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_96	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1024.81
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_97	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2001.22
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_98	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2968.11
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_99	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	3072.76
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_100	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	3224.2
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_101	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	928.842
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_102	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2407.21
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_103	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1447.84
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_104	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3255.95
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_105	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2435.21
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_106	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1308.11
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_107	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1129.42
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_108	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1810.94
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_109	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2733.88
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_110	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2776.68
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_111	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	-235.789
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_112	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2212.87
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_113	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2417.49
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_114	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1176.77
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_115	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2631.92
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_116	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2981.38
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_117	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2414.91
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_118	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1888.75
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_119	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1136.56
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_1	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1637.71
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_2	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2431.24
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1356.78
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2271.41
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2264.51
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1856.5
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_7	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1627.07
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2812.85
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_9	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2127.77
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	3146.44
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_11	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2486.38
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_12	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	3985.17
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	3222.03
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_14	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	3027.65
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_15	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2639.29
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	3064.7
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_17	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1976.74
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_18	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1057.45
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1945.54
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2237.4
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1554.21
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_22	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1952.15
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_23	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1457.65
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2747.39
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2105.11
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2401.81
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_27	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	1018.64
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_28	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2693.56
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_29	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1855.54
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_30	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1669.97
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	1175.95
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	735.461
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1767.13
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_34	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2248.02
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2081.4
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1139.92
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_37	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2355.32
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_38	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2188.44
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_39	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	3545.4
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_40	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	440.542
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_41	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1793.72
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_42	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2085.22
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_43	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	2398.88
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_44	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2503.24
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	508.971
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	956.289
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	3142.02
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_48	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2647.25
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_49	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1544.6
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_50	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2789.65
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_51	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2303.31
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	3114.51
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1964.25
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2856.59
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2530.75
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_56	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1284.73
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_57	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1745.7
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_58	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1361.31
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_59	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1617.97
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_60	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2654.71
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_61	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1923.79
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_62	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	907.047
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_63	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	3059.69
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_64	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	3258.05
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_65	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	1578.81
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_66	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1123.12
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_67	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1751.79
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_68	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2515.89
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_69	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1093.63
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_70	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1848.47
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_71	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	3362.42
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_72	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2344.95
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_73	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	892.627
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_74	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2809.77
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_75	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1849.71
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_76	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2291.73
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_77	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2407.7
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_78	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2974.51
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_79	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1889.32
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_80	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2791.57
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_81	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	427.676
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_82	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	3010.89
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_83	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1013.53
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_84	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	3866.52
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_85	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1708.3
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_86	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	613.696
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_87	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2067.36
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_88	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2258.46
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_89	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1650.81
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_90	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2240.7
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_91	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1327.87
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_92	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	2600.43
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_93	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	2119.56
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_94	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1248.21
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_95	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1691.1
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_96	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	2852.62
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_97	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1748.08
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_98	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1934.77
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_99	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2416.11
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_100	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1759.55
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_101	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1692.58
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_102	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	3093.75
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_103	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2005.9
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_104	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1645.24
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_105	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2667.26
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_106	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	443.615
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_107	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1412.67
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_108	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1565.33
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_109	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2399.04
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_110	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2986.8
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_111	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1897.89
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_112	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	3312.65
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_113	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1387.86
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_114	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1125.13
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_115	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1280.73
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_116	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1745.76
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_117	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	201.476
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_118	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1914.49
Gas Chromatography	Petunidin 3-O-(acetylglucoside)_TMS_119	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	3072.35

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0301901

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001591

KNApSAcK ID

Not Available

Chemspider ID

30779241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101922116

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Petunidin 3-O-(acetylglucoside) (MMDBc0033702)

MOL for #<Metabolite:0x00007f8af56c4b98>

3D MOL for #<Metabolite:0x00007f8af56c4b98>

3D SDF for #<Metabolite:0x00007f8af56c4b98>

3D-SDF for #<Metabolite:0x00007f8af56c4b98>

PDB for #<Metabolite:0x00007f8af56c4b98>

3D PDB for #<Metabolite:0x00007f8af56c4b98>

SMILES for #<Metabolite:0x00007f8af56c4b98>

INCHI for #<Metabolite:0x00007f8af56c4b98>

Structure for #<Metabolite:0x00007f8af56c4b98>

3D Structure for #<Metabolite:0x00007f8af56c4b98>