MiMeDB: Showing metabocard for Petunidin 3-O-(coumaroylglucoside) (MMDBc0033703)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:59:39 UTC

Update Date

2022-08-31 22:37:53 UTC

Metabolite ID

MMDBc0033703

Metabolite Identification

Common Name

Petunidin 3-O-(coumaroylglucoside)

Description

Petunidin 3-O-(coumaroylglucoside) 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 SDF PDB SMILES InChI


  Mrv0541 02241223252D          

 45 49  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -0.7145   -1.2375    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   -2.4750    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
   -1.4289   -2.4750    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
    0.7145   -1.2375    0.0000 C   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -2.8579    3.3000    0.0000 O   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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  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
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
    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   -1.2375    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   -1.2375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 16 17  1  6  0  0  0
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 26 28  1  0  0  0  0
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 23 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  1  0  0  0
 12 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  2  0  0  0  0
 11 45  1  0  0  0  0
M  CHG  1  45   1
M  END


  Mrv0541 02241223252D          

 45 49  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -0.7145   -1.2375    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   -2.4750    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
   -1.4289   -2.4750    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
    0.7145   -1.2375    0.0000 C   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -2.8579    3.3000    0.0000 O   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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  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
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
    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   -1.2375    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   -1.2375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  1  0  0  0
 12 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  2  0  0  0  0
 11 45  1  0  0  0  0
M  CHG  1  45   1
M  END
> <DATABASE_ID>
MMDBc0033703

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1

> <INCHI_KEY>
KTFQEFWNLAUGAX-VEZAKBLNSA-O

> <FORMULA>
C31H29O14

> <MOLECULAR_WEIGHT>
625.5536

> <EXACT_MASS>
625.155730636

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
60.86809510822319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.5479999999999996

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.536981062755779

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.393929015361109

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

> <JCHEM_POLAR_SURFACE_AREA>
228.96999999999997

> <JCHEM_REFRACTIVITY>
164.26930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9                                                            
CONECT   11    5   12   45                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   16   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   14   35                                                  
CONECT   35   34                                                            
CONECT   36   12   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   37   45                                                  
CONECT   45   44   11                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

Synonyms

Value	Source
Petunidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside)	ChEBI
Petunidin-3-O-(6-O-cis-p-coumaryl-b-D-glucoside)	Generator
Petunidin-3-O-(6-O-cis-p-coumaryl-β-D-glucoside)	Generator

Molecular Formula

C₃₁H₂₉O₁₄

Average Mass

625.5536

Monoisotopic Mass

625.155730636

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1

InChI Key

KTFQEFWNLAUGAX-VEZAKBLNSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Styrene
Anisole
Phenol ether
Phenoxy compound
Catechol
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:75708 )
beta-D-glucoside (CHEBI:75708 )
anthocyanin cation (CHEBI:75708 )
cinnamate ester (CHEBI:75708 )
polyphenol (CHEBI:75708 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	2.75	ALOGPS
logP	3.55	ChemAxon
logS	-4.2	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	8	ChemAxon
Polar Surface Area	228.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.27 m³·mol⁻¹	ChemAxon
Polarizability	60.87 Å³	ChemAxon
Number of Rings	5	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	splash10-004i-0000009000-5b6f88c91958da869b66	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-ee224dfaeafa513b94d6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02u0-0904016000-6b43d43fdb794de86042	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000009000-1abb3267bc88054d169b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1000009000-8b5a5e145b97c8102f2e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-8911011000-e3f0e119aa3343eebc28	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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	194.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	182.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	280.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	378.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	430.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	178.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1367.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	649.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	339.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	158.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	325.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	145.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	96.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	444.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	532.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	82.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	319.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1526.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	643.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2829.88
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2613.07
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2501.61
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1354.39
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1849.17
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1873.56
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1507.21
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1485.67
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1002.23
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1896.07
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2918.51
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	3385.19
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2246.69
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	3303.73
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1111.21
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1539.23
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1793.12
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2065.84
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2888.25
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	860.438
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2370.24
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	3303.06
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2670.82
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1874.29
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1909.72
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1281.1
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	3328.31
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1646.31
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	-228.81
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1730.58
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1217.95
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1728.35
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2334.9
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	3797.81
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	3229.35
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_36	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2354.72
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_37	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2033.13
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2110.71
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1118.68
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1851.71
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2673.21
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2040.06
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_43	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1410.63
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_44	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2677.03
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_45	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2440.73
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_46	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1205.44
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1100.3
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_48	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1994.76
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_49	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1224.19
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_50	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	2136.67
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_51	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1930.0
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2997.35
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_53	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2428.7
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2196.22
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1153.53
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_56	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1560.79
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_57	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	3057.53
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_58	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3701.86
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_59	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1605.98
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_60	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2181.06
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_61	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	774.191
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_62	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1439.85
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_63	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1858.2
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_64	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2286.31
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_65	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1971.46
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_66	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2594.06
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_67	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1670.94
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_68	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	3206.55
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_69	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1188.22
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_70	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2469.21
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_71	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2074.63
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_72	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1611.07
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_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(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1404.6
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_74	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2462.23
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_75	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2743.18
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_76	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1189.43
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_77	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1588.27
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_78	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	383.173
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_79	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	1803.67
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_80	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1241.16
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_81	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	2003.39
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_82	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	3489.19
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_83	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	2205.88
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_84	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2612.25
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_85	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2841.59
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_86	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1776.8
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_87	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	3422.16
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_88	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	92.5218
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_89	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard non polar	2025-10-24	1692.55
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_90	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2265.26
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_91	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2114.11
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_92	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard non polar	2025-10-24	714.451
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2626.99
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1827.3
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1639.9
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1504.37
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_5	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	4053.7
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_6	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	1630.85
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_7	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1853.07
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_8	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1056.05
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_9	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1019.54
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_10	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2620.87
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1434.53
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_12	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2291.57
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_13	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2566.35
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2271.57
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1701.2
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2668.07
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	998.105
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	922.042
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_19	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2379.49
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_20	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1635.89
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_21	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	3658.59
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1851.68
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_23	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1518.31
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_24	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1685.39
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_25	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1980.89
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_26	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	1612.79
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_27	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2072.46
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	3142.95
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1006.83
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2652.1
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_31	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1896.63
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_32	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2938.87
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_33	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	250.273
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2098.37
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	1848.92
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_36	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	205.575
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_37	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2352.69
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2744.6
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	3694.01
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_40	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1788.79
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1506.0
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2233.11
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_43	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1038.86
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_44	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	970.36
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_45	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1683.54
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_46	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2066.87
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_47	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	3212.67
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_48	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1335.17
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_49	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	2245.93
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_50	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	3798.48
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_51	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	2380.98
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_52	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1813.27
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_53	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1286.1
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_54	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2042.28
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_55	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2598.52
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_56	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2784.76
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_57	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1647.33
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_58	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	3131.15
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_59	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	950.402
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_60	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	-488.186
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_61	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1376.54
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_62	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2858.43
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_63	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1037.79
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_64	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2198.64
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_65	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1448.65
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_66	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2414.79
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_67	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	2537.25
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_68	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	2508.9
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_69	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1067.89
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_70	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1481.79
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_71	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1286.19
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_72	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2660.47
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_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(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1609.66
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_74	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1468.88
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_75	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2389.03
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_76	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	391.972
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_77	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2820.13
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_78	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	1505.09
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_79	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	2792.29
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_80	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	3486.6
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_81	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	1945.18
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_82	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)[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	3486.86
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_83	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	2621.26
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_84	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2457.41
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_85	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1146.96
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_86	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	2597.67
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_87	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1991.5
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_88	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	3293.17
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_89	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O)=C1O	standard polar	2025-10-24	4103.31
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_90	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1910.72
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_91	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[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	1553.57
Gas Chromatography	Petunidin 3-O-(coumaroylglucoside)_TMS_92	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(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O)=C1O	standard polar	2025-10-24	4260.02

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

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72193655

PDB ID

Not Available

ChEBI ID

75708

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-(coumaroylglucoside) (MMDBc0033703)

MOL for #<Metabolite:0x00007f8ae0bb50e0>

3D MOL for #<Metabolite:0x00007f8ae0bb50e0>

3D SDF for #<Metabolite:0x00007f8ae0bb50e0>

3D-SDF for #<Metabolite:0x00007f8ae0bb50e0>

PDB for #<Metabolite:0x00007f8ae0bb50e0>

3D PDB for #<Metabolite:0x00007f8ae0bb50e0>

SMILES for #<Metabolite:0x00007f8ae0bb50e0>

INCHI for #<Metabolite:0x00007f8ae0bb50e0>

Structure for #<Metabolite:0x00007f8ae0bb50e0>

3D Structure for #<Metabolite:0x00007f8ae0bb50e0>