MiMeDB: Showing metabocard for Cyanidin 3-sambubioside 5-glucoside (MMDBc0052976)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:10:44 UTC

Update Date

2025-01-16 05:27:48 UTC

Metabolite ID

MMDBc0052976

Metabolite Identification

Common Name

Cyanidin 3-sambubioside 5-glucoside

Description

Cyanidin 3-sambubioside 5-glucoside is found in black chokeberry. Cyanidin 3-sambubioside 5-glucoside is isolated from Sambucus species fruits and other plant species [CCD].

Structure

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


  Mrv1652309042000392D          

 52 57  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   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   -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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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    0.0000    0.0000 C   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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    4.2868    0.8250    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  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
    4.2868    3.3000    0.0000 O   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
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  2  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35 11  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46  9  1  0  0  0  0
 46 30  1  0  0  0  0
 47 16  2  0  0  0  0
 47 28  1  0  0  0  0
 48 17  1  0  0  0  0
 48 31  1  0  0  0  0
 49 18  1  0  0  0  0
 49 32  1  0  0  0  0
 50 19  1  0  0  0  0
 50 31  1  0  0  0  0
 51 20  1  0  0  0  0
 51 32  1  0  0  0  0
 52 29  1  0  0  0  0
 52 30  1  0  0  0  0
M  CHG  1  47   1
M  END

HMDB0037980
     RDKit          3D
Cyanidin 3-sambubioside 5-glucoside
 91 96  0  0  0  0  0  0  0  0999 V2000
    6.9969    1.4871   -2.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    2.4660   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.9646   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    1.9564   -0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    2.4782   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    1.3598   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.5175   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    0.6655   -3.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.2147   -4.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.0113   -5.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.2511   -3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.4102   -2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -2.3767   -2.5580 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.2919   -2.6169   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -3.7833   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -4.6516   -2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -5.7526   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -6.0456   -1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -7.1663   -1.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -5.2058   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -5.5305    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -4.0818   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -1.7729   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -2.0015    0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -1.2185    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.7860    3.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -2.3215    4.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -2.3258    5.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -1.0787    5.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.7435    4.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -0.4615    4.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.6323    2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -1.2957    2.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -0.6239    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.3142    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    1.0312    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    1.6153   -0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    1.5590   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    2.5421   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    3.7888   -1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850    2.6159   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    2.8669   -0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.2838    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    1.2942    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.7185   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.5340   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    3.5334    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.7050   -0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    3.8501    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    2.8037    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    4.0830   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    5.3093   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    1.0482   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660    3.2579   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    1.9979   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    3.3922   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    2.8984   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    1.4767   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455   -0.4477   -5.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.9526   -4.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -4.4656   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -6.4137   -3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -7.7529   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -4.9817    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -3.4518    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.3105    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -3.4081    3.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.9440    5.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -2.8540    6.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.0536    6.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -2.4606    4.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.0154    4.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -2.6492    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -1.8211    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.2686    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    1.5452    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    0.5265   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    1.8841   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    2.2495   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    4.0600   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    3.4306    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    3.8169   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    0.5384   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021    2.0610    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.0028    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    3.2322    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    5.3474    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    4.7668    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    3.0511    2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018    4.0483    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970    5.2067   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 23 45  1  0
 45 46  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 46  7  1  0
 46 12  1  0
 22 15  1  0
 34 25  1  0
 43 36  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  5 57  1  0
  8 58  1  0
 10 59  1  0
 11 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  0
 21 64  1  0
 22 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
M  CHG  1  13   1
M  END


  Mrv1652309042000392D          

 52 57  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   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   -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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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    0.0000    0.0000 C   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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    4.2868    0.8250    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  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
    4.2868    3.3000    0.0000 O   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
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  2  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35 11  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 15  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46  9  1  0  0  0  0
 46 30  1  0  0  0  0
 47 16  2  0  0  0  0
 47 28  1  0  0  0  0
 48 17  1  0  0  0  0
 48 31  1  0  0  0  0
 49 18  1  0  0  0  0
 49 32  1  0  0  0  0
 50 19  1  0  0  0  0
 50 31  1  0  0  0  0
 51 20  1  0  0  0  0
 51 32  1  0  0  0  0
 52 29  1  0  0  0  0
 52 30  1  0  0  0  0
M  CHG  1  47   1
M  END
> <DATABASE_ID>
MMDBc0052976

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1

> <INCHI_KEY>
OLBLWNPOURNBCY-UHFFFAOYSA-O

> <FORMULA>
C32H39O20

> <MOLECULAR_WEIGHT>
743.6401

> <EXACT_MASS>
743.203468688

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.81299188799909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-3.720500000000002

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.991515048979049

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648190551935247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879805135386

> <JCHEM_POLAR_SURFACE_AREA>
331.51000000000005

> <JCHEM_REFRACTIVITY>
174.85270000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037980
     RDKit          3D
Cyanidin 3-sambubioside 5-glucoside
 91 96  0  0  0  0  0  0  0  0999 V2000
    6.9969    1.4871   -2.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    2.4660   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.9646   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    1.9564   -0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    2.4782   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    1.3598   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.5175   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    0.6655   -3.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.2147   -4.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.0113   -5.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.2511   -3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.4102   -2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -2.3767   -2.5580 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.2919   -2.6169   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -3.7833   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -4.6516   -2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -5.7526   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -6.0456   -1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -7.1663   -1.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -5.2058   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099   -5.5305    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -4.0818   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -1.7729   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -2.0015    0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -1.2185    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.7860    3.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -2.3215    4.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -2.3258    5.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -1.0787    5.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.7435    4.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -0.4615    4.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.6323    2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -1.2957    2.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -0.6239    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.3142    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    1.0312    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    1.6153   -0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    1.5590   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    2.5421   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    3.7888   -1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850    2.6159   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248    2.8669   -0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.2838    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    1.2942    1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.7185   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.5340   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    3.5334    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.7050   -0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    3.8501    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    2.8037    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    4.0830   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    5.3093   -0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    1.0482   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660    3.2579   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    1.9979   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    3.3922   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    2.8984   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    1.4767   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455   -0.4477   -5.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.9526   -4.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -4.4656   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -6.4137   -3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -7.7529   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -4.9817    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -3.4518    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.3105    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -3.4081    3.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.9440    5.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -2.8540    6.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.0536    6.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -2.4606    4.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.0154    4.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -2.6492    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -1.8211    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.2686    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    1.5452    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    0.5265   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    1.8841   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    2.2495   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    4.0600   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    3.4306    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1345    3.8169   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    0.5384   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021    2.0610    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.0028    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    3.2322    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    5.3474    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    4.7668    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    3.0511    2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018    4.0483    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8970    5.2067   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 23 45  1  0
 45 46  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  3  1  0
 46  7  1  0
 46 12  1  0
 22 15  1  0
 34 25  1  0
 43 36  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  5 57  1  0
  8 58  1  0
 10 59  1  0
 11 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  0
 21 64  1  0
 22 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
M  CHG  1  13   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   48  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1   13                                                       
CONECT    3   10   14                                                       
CONECT    4   11   16                                                       
CONECT    5   11   17                                                       
CONECT    6   12   18                                                       
CONECT    7   19   33                                                       
CONECT    8   20   34                                                       
CONECT    9   15   46                                                       
CONECT   10    1    3   28                                                  
CONECT   11    4    5   35                                                  
CONECT   12    6   16   17                                                  
CONECT   13    2   14   36                                                  
CONECT   14    3   13   37                                                  
CONECT   15    9   21   38                                                  
CONECT   16    4   12   47                                                  
CONECT   17    5   12   48                                                  
CONECT   18    6   28   49                                                  
CONECT   19    7   22   50                                                  
CONECT   20    8   23   51                                                  
CONECT   21   15   26   39                                                  
CONECT   22   19   24   40                                                  
CONECT   23   20   25   41                                                  
CONECT   24   22   27   42                                                  
CONECT   25   23   29   43                                                  
CONECT   26   21   30   44                                                  
CONECT   27   24   31   45                                                  
CONECT   28   10   18   47                                                  
CONECT   29   25   32   52                                                  
CONECT   30   26   46   52                                                  
CONECT   31   27   48   50                                                  
CONECT   32   29   49   51                                                  
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46    9   30                                                       
CONECT   47   16   28                                                       
CONECT   48   17   31                                                       
CONECT   49   18   32                                                       
CONECT   50   19   31                                                       
CONECT   51   20   32                                                       
CONECT   52   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0037980
HETATM    1  O1  UNL     1       6.997   1.487  -2.439  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.946   2.466  -1.444  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.554   2.965  -1.287  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.655   1.956  -0.934  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.333   2.478  -0.924  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.480   1.360  -0.793  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.311   0.517  -1.884  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.961   0.665  -3.084  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.758  -0.215  -4.143  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.434  -0.011  -5.308  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.889  -1.251  -3.979  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.217  -1.410  -2.748  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.390  -2.377  -2.558  1.00  0.00           O1+
HETATM   14  C9  UNL     1      -0.292  -2.617  -1.457  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.171  -3.783  -1.485  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.044  -4.652  -2.575  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.821  -5.753  -2.733  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.785  -6.046  -1.788  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.587  -7.166  -1.934  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.939  -5.206  -0.694  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.910  -5.530   0.226  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.131  -4.082  -0.553  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.139  -1.773  -0.362  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.835  -2.002   0.778  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.876  -1.218   1.957  1.00  0.00           C  
HETATM   26  O9  UNL     1      -0.419  -1.786   3.081  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.164  -2.322   4.044  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.374  -2.326   5.340  1.00  0.00           C  
HETATM   29  O10 UNL     1       0.024  -1.079   5.759  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.550  -1.743   4.250  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.539  -0.462   4.775  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.120  -1.632   2.833  1.00  0.00           C  
HETATM   33  O12 UNL     1      -4.463  -1.296   2.853  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.268  -0.624   2.123  1.00  0.00           C  
HETATM   35  O13 UNL     1      -2.788  -0.314   0.858  1.00  0.00           O  
HETATM   36  C23 UNL     1      -3.083   1.031   0.682  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.191   1.615  -0.226  1.00  0.00           O  
HETATM   38  C24 UNL     1      -2.662   1.559  -1.525  1.00  0.00           C  
HETATM   39  C25 UNL     1      -3.803   2.542  -1.722  1.00  0.00           C  
HETATM   40  O15 UNL     1      -3.205   3.789  -1.981  1.00  0.00           O  
HETATM   41  C26 UNL     1      -4.585   2.616  -0.443  1.00  0.00           C  
HETATM   42  O16 UNL     1      -5.925   2.867  -0.818  1.00  0.00           O  
HETATM   43  C27 UNL     1      -4.483   1.284   0.265  1.00  0.00           C  
HETATM   44  O17 UNL     1      -5.394   1.294   1.309  1.00  0.00           O  
HETATM   45  C28 UNL     1       0.737  -0.718  -0.502  1.00  0.00           C  
HETATM   46  C29 UNL     1       1.425  -0.534  -1.711  1.00  0.00           C  
HETATM   47  C30 UNL     1       3.131   3.533   0.097  1.00  0.00           C  
HETATM   48  O18 UNL     1       2.705   4.705  -0.541  1.00  0.00           O  
HETATM   49  C31 UNL     1       4.449   3.850   0.768  1.00  0.00           C  
HETATM   50  O19 UNL     1       4.806   2.804   1.618  1.00  0.00           O  
HETATM   51  C32 UNL     1       5.533   4.083  -0.268  1.00  0.00           C  
HETATM   52  O20 UNL     1       5.465   5.309  -0.886  1.00  0.00           O  
HETATM   53  H1  UNL     1       7.896   1.048  -2.402  1.00  0.00           H  
HETATM   54  H2  UNL     1       7.666   3.258  -1.710  1.00  0.00           H  
HETATM   55  H3  UNL     1       7.331   1.998  -0.505  1.00  0.00           H  
HETATM   56  H4  UNL     1       5.205   3.392  -2.245  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.217   2.898  -1.944  1.00  0.00           H  
HETATM   58  H6  UNL     1       3.643   1.477  -3.206  1.00  0.00           H  
HETATM   59  H7  UNL     1       4.346  -0.448  -5.436  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.700  -1.953  -4.758  1.00  0.00           H  
HETATM   61  H9  UNL     1      -0.301  -4.466  -3.343  1.00  0.00           H  
HETATM   62  H10 UNL     1      -1.692  -6.414  -3.600  1.00  0.00           H  
HETATM   63  H11 UNL     1      -3.426  -7.753  -2.754  1.00  0.00           H  
HETATM   64  H12 UNL     1      -4.093  -4.982   1.060  1.00  0.00           H  
HETATM   65  H13 UNL     1      -2.280  -3.452   0.288  1.00  0.00           H  
HETATM   66  H14 UNL     1      -0.216  -0.310   1.747  1.00  0.00           H  
HETATM   67  H15 UNL     1      -1.342  -3.408   3.828  1.00  0.00           H  
HETATM   68  H16 UNL     1       0.538  -2.944   5.235  1.00  0.00           H  
HETATM   69  H17 UNL     1      -1.019  -2.854   6.094  1.00  0.00           H  
HETATM   70  H18 UNL     1      -0.045  -1.054   6.751  1.00  0.00           H  
HETATM   71  H19 UNL     1      -3.135  -2.461   4.859  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.702   0.015   4.689  1.00  0.00           H  
HETATM   73  H21 UNL     1      -3.052  -2.649   2.404  1.00  0.00           H  
HETATM   74  H22 UNL     1      -5.039  -1.821   2.281  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.172   0.269   2.752  1.00  0.00           H  
HETATM   76  H24 UNL     1      -2.876   1.545   1.638  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.943   0.527  -1.859  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.838   1.884  -2.188  1.00  0.00           H  
HETATM   79  H27 UNL     1      -4.366   2.250  -2.602  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.362   4.060  -2.925  1.00  0.00           H  
HETATM   81  H29 UNL     1      -4.247   3.431   0.233  1.00  0.00           H  
HETATM   82  H30 UNL     1      -6.134   3.817  -0.638  1.00  0.00           H  
HETATM   83  H31 UNL     1      -4.872   0.538  -0.465  1.00  0.00           H  
HETATM   84  H32 UNL     1      -5.102   2.061   1.897  1.00  0.00           H  
HETATM   85  H33 UNL     1       0.954  -0.003   0.252  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.396   3.232   0.887  1.00  0.00           H  
HETATM   87  H35 UNL     1       2.316   5.347   0.125  1.00  0.00           H  
HETATM   88  H36 UNL     1       4.379   4.767   1.381  1.00  0.00           H  
HETATM   89  H37 UNL     1       4.614   3.051   2.537  1.00  0.00           H  
HETATM   90  H38 UNL     1       6.502   4.048   0.278  1.00  0.00           H  
HETATM   91  H39 UNL     1       5.897   5.207  -1.788  1.00  0.00           H  
CONECT    1    2   53
CONECT    2    3   54   55
CONECT    3    4   51   56
CONECT    4    5
CONECT    5    6   47   57
CONECT    6    7
CONECT    7    8    8   46
CONECT    8    9   58
CONECT    9   10   11   11
CONECT   10   59
CONECT   11   12   60
CONECT   12   13   13   46
CONECT   13   14
CONECT   14   15   23   23
CONECT   15   16   16   22
CONECT   16   17   61
CONECT   17   18   18   62
CONECT   18   19   20
CONECT   19   63
CONECT   20   21   22   22
CONECT   21   64
CONECT   22   65
CONECT   23   24   45
CONECT   24   25
CONECT   25   26   34   66
CONECT   26   27
CONECT   27   28   30   67
CONECT   28   29   68   69
CONECT   29   70
CONECT   30   31   32   71
CONECT   31   72
CONECT   32   33   34   73
CONECT   33   74
CONECT   34   35   75
CONECT   35   36
CONECT   36   37   43   76
CONECT   37   38
CONECT   38   39   77   78
CONECT   39   40   41   79
CONECT   40   80
CONECT   41   42   43   81
CONECT   42   82
CONECT   43   44   83
CONECT   44   84
CONECT   45   46   46   85
CONECT   47   48   49   86
CONECT   48   87
CONECT   49   50   51   88
CONECT   50   89
CONECT   51   52   90
CONECT   52   91
END

HMDB0037980
     RDKit          3D
Cyanidin 3-sambubioside 5-glucoside
 91 96  0  0  0  0  0  0  0  0999 V2000
    6.9969    1.4871   -2.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    2.4660   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.9646   -1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    1.9564   -0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    2.4782   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    1.3598   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.5175   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    0.6655   -3.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  13   1
M  END

Synonyms

Value	Source
Cyanidin 3-O-sambubiosyl 5-O-glucoside	HMDB
Cyanidin 3-sambubioside-5-glucoside	HMDB
Cyanidin 5-glucoside 3-sambubioside	HMDB

Molecular Formula

C₃₂H₃₉O₂₀

Average Mass

743.6401

Monoisotopic Mass

743.203468688

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1

InChI Key

OLBLWNPOURNBCY-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
O-glycosyl compound
Disaccharide
Glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
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

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.17 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-3.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	331.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.85 m³·mol⁻¹	ChemAxon
Polarizability	70.81 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Metabolic Reactions

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	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

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

HMDB0037980

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

FDB017165

KNApSAcK ID

C00006673

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

74976933

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Cyanidin 3-sambubioside 5-glucoside (MMDBc0052976)

MOL for #<Metabolite:0x00005645c9c5d540>

3D MOL for #<Metabolite:0x00005645c9c5d540>

3D SDF for #<Metabolite:0x00005645c9c5d540>

3D-SDF for #<Metabolite:0x00005645c9c5d540>

PDB for #<Metabolite:0x00005645c9c5d540>

3D PDB for #<Metabolite:0x00005645c9c5d540>

SMILES for #<Metabolite:0x00005645c9c5d540>

INCHI for #<Metabolite:0x00005645c9c5d540>

Structure for #<Metabolite:0x00005645c9c5d540>

3D Structure for #<Metabolite:0x00005645c9c5d540>