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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:05 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038100

Secondary Accession Numbers

HMDB38100

Metabolite Identification

Common Name

Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside

Description

Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 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. Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside has been detected, but not quantified in, fruits and muscadine grapes (Vitis rotundifolia). This could make petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside.

Structure

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

  Mrv0541 05061310132D          

 56 61  0  0  0  0            999 V2000
    5.7158   -4.1250    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
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
    5.0013   -1.2375    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
    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    9.2881   -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
    2.1434   -0.4125    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
    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
    5.0013   -2.8875    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
    5.0013    2.0625    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
    5.7158   -2.4750    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
    3.5724    2.0625    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
    3.5724   -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
   10.0026   -1.6500    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   -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
    6.4302   -2.8875    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
    2.8579    2.4750    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  2  0  0  0  0
 22 19  1  0  0  0  0
 23  9  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
  7 27  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 16  1  0  0  0  0
 35 24  2  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 13  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 20  1  0  0  0  0
 42 27  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50  1  1  0  0  0  0
 50 23  1  0  0  0  0
 51 14  1  0  0  0  0
 51 27  1  0  0  0  0
 52 21  2  0  0  0  0
 52 35  1  0  0  0  0
 53 22  1  0  0  0  0
 53 36  1  0  0  0  0
 54 24  1  0  0  0  0
 54 37  1  0  0  0  0
 55 25  1  0  0  0  0
 55 36  1  0  0  0  0
 56 26  1  0  0  0  0
 56 37  1  0  0  0  0
M  CHG  1  52   1
M  END

HMDB0038100
     RDKit          3D
Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    1.5827   -6.4994   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -7.4378   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -7.0047   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -5.6346   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -5.1352   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -3.7627   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -3.4723   -0.9056 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4751   -2.2733   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449   -2.0885   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -0.8124   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7252   -0.5883   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    0.3071   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1289   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    1.1614   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    2.5063   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    3.0670    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606    4.2949    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    5.2037    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    4.5318    2.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    4.9377   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    6.3317   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    4.6978   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    5.6373   -1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    3.2935   -1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    2.6983   -3.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -1.1756   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.4062   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.7108   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -2.9002   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.9452   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.9059    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.8462    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -1.2117    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.1060    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    1.1175    2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    1.3238    2.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    2.2163    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    2.0979    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.1393    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    4.3958    2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    5.3961    2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    5.1440    2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    6.1488    2.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    3.8970    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.9038    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -0.1790   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.9423   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -1.0540   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.3324   -1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -2.3054   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -2.8450   -2.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -6.0987   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -7.4501   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -8.3785   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -7.9038   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -9.2700   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -7.0036   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -5.7287   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -6.0921    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.9778   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -2.9526   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871   -0.5000   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.2929   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    2.7627   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388    4.0771    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    5.5060    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    6.1291    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    5.0851    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686    4.6908   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    6.5901   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    4.8441   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    6.4757   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    3.2332   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    3.0994   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -0.5413   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.9280   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -0.0844    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -1.4422    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -2.1107    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    3.1521    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1332    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    4.6194    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    6.3671    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8507    6.7833    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    3.6963    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.9138    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.2688   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.2881   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -0.4781   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.3481   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -3.0728   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -3.6981   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -5.8021   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -8.1050   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -9.9292   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 32 46  1  0
 46 47  1  0
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 48 49  1  0
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 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  1  0
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 55 56  1  0
 55  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 45 39  1  0
 24 15  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  9 61  1  0
 11 62  1  0
 12 63  1  0
 15 64  1  0
 17 65  1  0
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 23 72  1  0
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 41 83  1  0
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 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 54 94  1  0
 56 95  1  0
M  CHG  1   7   1
M  END

  Mrv0541 05061310132D          

 56 61  0  0  0  0            999 V2000
    5.7158   -4.1250    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
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
    5.0013   -1.2375    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
    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    9.2881   -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
    2.1434   -0.4125    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
    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
    5.0013   -2.8875    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
    5.0013    2.0625    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
    5.7158   -2.4750    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
    3.5724    2.0625    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
    3.5724   -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
   10.0026   -1.6500    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
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    5.7158    0.8250    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
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    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
    2.8579    2.4750    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
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 20  8  1  0  0  0  0
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 22 11  2  0  0  0  0
 22 19  1  0  0  0  0
 23  9  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
  7 27  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 16  1  0  0  0  0
 35 24  2  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 13  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 20  1  0  0  0  0
 42 27  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50  1  1  0  0  0  0
 50 23  1  0  0  0  0
 51 14  1  0  0  0  0
 51 27  1  0  0  0  0
 52 21  2  0  0  0  0
 52 35  1  0  0  0  0
 53 22  1  0  0  0  0
 53 36  1  0  0  0  0
 54 24  1  0  0  0  0
 54 37  1  0  0  0  0
 55 25  1  0  0  0  0
 55 36  1  0  0  0  0
 56 26  1  0  0  0  0
 56 37  1  0  0  0  0
M  CHG  1  52   1
M  END
> <DATABASE_ID>
HMDB0038100

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-50-23-9-16(8-20(41)28(23)43)35-24(12-19-21(52-35)10-18(40)11-22(19)53-36-33(48)31(46)29(44)25(13-38)55-36)54-37-34(49)32(47)30(45)26(56-37)14-51-27(42)7-4-15-2-5-17(39)6-3-15/h2-12,25-26,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1

> <INCHI_KEY>
ZGMRIMVMTYZQLM-UHFFFAOYSA-O

> <FORMULA>
C37H39O19

> <MOLECULAR_WEIGHT>
787.6942

> <EXACT_MASS>
787.208554066

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
75.19375221233317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.8846999999999985

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.394797593450994

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.66242706801322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
308.12

> <JCHEM_REFRACTIVITY>
196.41370000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[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

$$$$

HMDB0038100
     RDKit          3D
Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    1.5827   -6.4994   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -7.4378   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -7.0047   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -5.6346   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -5.1352   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -3.7627   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -3.4723   -0.9056 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4751   -2.2733   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449   -2.0885   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -0.8124   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7252   -0.5883   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    0.3071   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1289   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    1.1614   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    2.5063   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    3.0670    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606    4.2949    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    5.2037    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    4.5318    2.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    4.9377   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    6.3317   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    4.6978   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    5.6373   -1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    3.2935   -1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    2.6983   -3.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -1.1756   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.4062   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.7108   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -2.9002   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.9452   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.9059    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.8462    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -1.2117    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.1060    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    1.1175    2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    1.3238    2.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    2.2163    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    2.0979    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.1393    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    4.3958    2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    5.3961    2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    5.1440    2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    6.1488    2.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    3.8970    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.9038    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -0.1790   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.9423   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -1.0540   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.3324   -1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -2.3054   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -2.8450   -2.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -6.0987   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -7.4501   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -8.3785   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -7.9038   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -9.2700   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -7.0036   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -5.7287   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -6.0921    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.9778   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -2.9526   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871   -0.5000   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.2929   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    2.7627   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388    4.0771    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    5.5060    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    6.1291    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    5.0851    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686    4.6908   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    6.5901   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    4.8441   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    6.4757   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    3.2332   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    3.0994   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -0.5413   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.9280   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -0.0844    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -1.4422    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -2.1107    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    3.1521    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1332    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    4.6194    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    6.3671    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8507    6.7833    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    3.6963    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.9138    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.2688   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.2881   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -0.4781   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.3481   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -3.0728   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -3.6981   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -5.8021   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -8.1050   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -9.9292   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 32 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 45 39  1  0
 24 15  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  9 61  1  0
 11 62  1  0
 12 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 27 75  1  0
 30 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 41 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 54 94  1  0
 56 95  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   4.620   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   53  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1   50                                                            
CONECT    2    5   15                                                       
CONECT    3    6   15                                                       
CONECT    4    7   15                                                       
CONECT    5    2   17                                                       
CONECT    6    3   17                                                       
CONECT    7    4   27                                                       
CONECT    8   16   20                                                       
CONECT    9   16   23                                                       
CONECT   10   18   21                                                       
CONECT   11   18   22                                                       
CONECT   12   19   24                                                       
CONECT   13   25   38                                                       
CONECT   14   26   51                                                       
CONECT   15    2    3    4                                                  
CONECT   16    8    9   35                                                  
CONECT   17    5    6   39                                                  
CONECT   18   10   11   40                                                  
CONECT   19   12   21   22                                                  
CONECT   20    8   28   41                                                  
CONECT   21   10   19   52                                                  
CONECT   22   11   19   53                                                  
CONECT   23    9   28   50                                                  
CONECT   24   12   35   54                                                  
CONECT   25   13   29   55                                                  
CONECT   26   14   30   56                                                  
CONECT   27    7   42   51                                                  
CONECT   28   20   23   43                                                  
CONECT   29   25   31   44                                                  
CONECT   30   26   32   45                                                  
CONECT   31   29   33   46                                                  
CONECT   32   30   34   47                                                  
CONECT   33   31   36   48                                                  
CONECT   34   32   37   49                                                  
CONECT   35   16   24   52                                                  
CONECT   36   33   53   55                                                  
CONECT   37   34   54   56                                                  
CONECT   38   13                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50    1   23                                                       
CONECT   51   14   27                                                       
CONECT   52   21   35                                                       
CONECT   53   22   36                                                       
CONECT   54   24   37                                                       
CONECT   55   25   36                                                       
CONECT   56   26   37                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0038100
HETATM    1  C1  UNL     1       1.583  -6.499  -0.228  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.552  -7.438  -0.369  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.764  -7.005  -0.536  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.048  -5.635  -0.560  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.296  -5.135  -0.718  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.723  -3.763  -0.767  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.024  -3.472  -0.906  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -4.475  -2.273  -0.958  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.845  -2.089  -1.103  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.360  -0.812  -1.161  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.725  -0.588  -1.306  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.545   0.307  -1.079  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.191   0.129  -0.936  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.282   1.161  -0.843  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.595   2.506  -0.882  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.310   3.067   0.381  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.961   4.295   0.514  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.203   5.204   1.468  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.152   4.532   2.711  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.229   4.938  -0.816  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.252   6.332  -0.564  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.209   4.698  -1.867  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.180   5.637  -1.868  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.729   3.293  -1.848  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.700   2.698  -3.106  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.662  -1.176  -0.876  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.318  -1.406  -0.733  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.837  -2.711  -0.677  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.498  -2.900  -0.535  1.00  0.00           O  
HETATM   30  C20 UNL     1       0.477  -1.945  -0.484  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.991  -1.906   0.827  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.874  -0.846   1.005  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.043  -1.212   1.869  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.901  -0.106   1.981  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.597   1.117   2.510  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.448   1.324   2.959  1.00  0.00           O  
HETATM   37  C24 UNL     1       4.567   2.216   2.577  1.00  0.00           C  
HETATM   38  C25 UNL     1       5.795   2.098   2.133  1.00  0.00           C  
HETATM   39  C26 UNL     1       6.807   3.139   2.166  1.00  0.00           C  
HETATM   40  C27 UNL     1       6.579   4.396   2.678  1.00  0.00           C  
HETATM   41  C28 UNL     1       7.541   5.396   2.712  1.00  0.00           C  
HETATM   42  C29 UNL     1       8.803   5.144   2.213  1.00  0.00           C  
HETATM   43  O14 UNL     1       9.773   6.149   2.246  1.00  0.00           O  
HETATM   44  C30 UNL     1       9.042   3.897   1.700  1.00  0.00           C  
HETATM   45  C31 UNL     1       8.090   2.904   1.665  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.341  -0.179  -0.235  1.00  0.00           C  
HETATM   47  O15 UNL     1       1.545   0.942  -0.520  1.00  0.00           O  
HETATM   48  C33 UNL     1       2.537  -1.054  -1.425  1.00  0.00           C  
HETATM   49  O16 UNL     1       3.879  -1.332  -1.682  1.00  0.00           O  
HETATM   50  C34 UNL     1       1.702  -2.305  -1.345  1.00  0.00           C  
HETATM   51  O17 UNL     1       1.358  -2.845  -2.559  1.00  0.00           O  
HETATM   52  C35 UNL     1      -3.311  -6.099  -0.859  1.00  0.00           C  
HETATM   53  C36 UNL     1      -3.083  -7.450  -0.842  1.00  0.00           C  
HETATM   54  O18 UNL     1      -4.100  -8.378  -0.983  1.00  0.00           O  
HETATM   55  C37 UNL     1      -1.786  -7.904  -0.678  1.00  0.00           C  
HETATM   56  O19 UNL     1      -1.515  -9.270  -0.656  1.00  0.00           O  
HETATM   57  H1  UNL     1       2.585  -7.004  -0.296  1.00  0.00           H  
HETATM   58  H2  UNL     1       1.587  -5.729  -1.010  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.506  -6.092   0.812  1.00  0.00           H  
HETATM   60  H4  UNL     1      -0.226  -4.978  -0.445  1.00  0.00           H  
HETATM   61  H5  UNL     1      -6.490  -2.953  -1.168  1.00  0.00           H  
HETATM   62  H6  UNL     1      -8.187  -0.500  -2.182  1.00  0.00           H  
HETATM   63  H7  UNL     1      -5.959   1.293  -1.125  1.00  0.00           H  
HETATM   64  H8  UNL     1      -4.660   2.763  -1.052  1.00  0.00           H  
HETATM   65  H9  UNL     1      -4.939   4.077   0.988  1.00  0.00           H  
HETATM   66  H10 UNL     1      -2.220   5.506   1.099  1.00  0.00           H  
HETATM   67  H11 UNL     1      -3.782   6.129   1.685  1.00  0.00           H  
HETATM   68  H12 UNL     1      -2.637   5.085   3.357  1.00  0.00           H  
HETATM   69  H13 UNL     1      -5.269   4.691  -1.141  1.00  0.00           H  
HETATM   70  H14 UNL     1      -5.048   6.590  -0.034  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.730   4.844  -2.860  1.00  0.00           H  
HETATM   72  H16 UNL     1      -2.558   6.476  -1.464  1.00  0.00           H  
HETATM   73  H17 UNL     1      -1.672   3.233  -1.470  1.00  0.00           H  
HETATM   74  H18 UNL     1      -1.936   3.099  -3.588  1.00  0.00           H  
HETATM   75  H19 UNL     1      -1.677  -0.541  -0.665  1.00  0.00           H  
HETATM   76  H20 UNL     1       0.195  -0.928  -0.746  1.00  0.00           H  
HETATM   77  H21 UNL     1       1.269  -0.084   1.583  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.683  -1.442   2.911  1.00  0.00           H  
HETATM   79  H23 UNL     1       3.582  -2.111   1.514  1.00  0.00           H  
HETATM   80  H24 UNL     1       4.258   3.152   3.005  1.00  0.00           H  
HETATM   81  H25 UNL     1       6.062   1.133   1.709  1.00  0.00           H  
HETATM   82  H26 UNL     1       5.603   4.619   3.075  1.00  0.00           H  
HETATM   83  H27 UNL     1       7.338   6.367   3.116  1.00  0.00           H  
HETATM   84  H28 UNL     1       9.851   6.783   1.454  1.00  0.00           H  
HETATM   85  H29 UNL     1      10.035   3.696   1.306  1.00  0.00           H  
HETATM   86  H30 UNL     1       8.262   1.914   1.265  1.00  0.00           H  
HETATM   87  H31 UNL     1       3.356   0.269  -0.005  1.00  0.00           H  
HETATM   88  H32 UNL     1       1.882   1.288  -1.399  1.00  0.00           H  
HETATM   89  H33 UNL     1       2.171  -0.478  -2.325  1.00  0.00           H  
HETATM   90  H34 UNL     1       4.400  -1.348  -0.820  1.00  0.00           H  
HETATM   91  H35 UNL     1       2.283  -3.073  -0.791  1.00  0.00           H  
HETATM   92  H36 UNL     1       1.867  -3.698  -2.745  1.00  0.00           H  
HETATM   93  H37 UNL     1      -4.351  -5.802  -0.993  1.00  0.00           H  
HETATM   94  H38 UNL     1      -5.054  -8.105  -1.105  1.00  0.00           H  
HETATM   95  H39 UNL     1      -2.294  -9.929  -0.763  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   55
CONECT    4    5   60
CONECT    5    6   52   52
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   61
CONECT   10   11   12   12
CONECT   11   62
CONECT   12   13   63
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   64
CONECT   16   17
CONECT   17   18   20   65
CONECT   18   19   66   67
CONECT   19   68
CONECT   20   21   22   69
CONECT   21   70
CONECT   22   23   24   71
CONECT   23   72
CONECT   24   25   73
CONECT   25   74
CONECT   26   27
CONECT   27   28   28   75
CONECT   28   29
CONECT   29   30
CONECT   30   31   50   76
CONECT   31   32
CONECT   32   33   46   77
CONECT   33   34   78   79
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   80
CONECT   38   39   81
CONECT   39   40   40   45
CONECT   40   41   82
CONECT   41   42   42   83
CONECT   42   43   44
CONECT   43   84
CONECT   44   45   45   85
CONECT   45   86
CONECT   46   47   48   87
CONECT   47   88
CONECT   48   49   50   89
CONECT   49   90
CONECT   50   51   91
CONECT   51   92
CONECT   52   53   93
CONECT   53   54   55   55
CONECT   54   94
CONECT   55   56
CONECT   56   95
END

HMDB0038100
     RDKit          3D
Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    1.5827   -6.4994   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -7.4378   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -7.0047   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -5.6346   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -5.1352   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -3.7627   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -3.4723   -0.9056 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4751   -2.2733   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449   -2.0885   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -0.8124   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7252   -0.5883   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    0.3071   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1289   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    1.1614   -0.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    2.5063   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    3.0670    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606    4.2949    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    5.2037    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    4.5318    2.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    4.9377   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    6.3317   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    4.6978   -1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    5.6373   -1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    3.2935   -1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    2.6983   -3.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -1.1756   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.4062   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.7108   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -2.9002   -0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.9452   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.9059    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.8462    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -1.2117    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.1060    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    1.1175    2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    1.3238    2.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    2.2163    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    2.0979    2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    3.1393    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    4.3958    2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    5.3961    2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    5.1440    2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    6.1488    2.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    3.8970    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.9038    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -0.1790   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.9423   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -1.0540   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.3324   -1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -2.3054   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -2.8450   -2.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -6.0987   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -7.4501   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -8.3785   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -7.9038   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -9.2700   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -7.0036   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -5.7287   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -6.0921    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -4.9778   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -2.9526   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871   -0.5000   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    1.2929   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    2.7627   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388    4.0771    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    5.5060    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    6.1291    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    5.0851    3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686    4.6908   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    6.5901   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    4.8441   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    6.4757   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    3.2332   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    3.0994   -3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -0.5413   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.9280   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -0.0844    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -1.4422    2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -2.1107    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    3.1521    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1332    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    4.6194    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    6.3671    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8507    6.7833    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    3.6963    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.9138    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.2688   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.2881   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -0.4781   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -1.3481   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -3.0728   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -3.6981   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -5.8021   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -8.1050   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -9.9292   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 32 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  5 52  2  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 55  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 45 39  1  0
 24 15  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  9 61  1  0
 11 62  1  0
 12 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 27 75  1  0
 30 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 41 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 54 94  1  0
 56 95  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Petunidin 3-(6''-P-coumarylglucoside)-5-glucoside	HMDB

Chemical Formula

C₃₇H₃₉O₁₉

Average Molecular Weight

787.6942

Monoisotopic Molecular Weight

787.208554066

IUPAC Name

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

Traditional Name

CAS Registry Number

51939-66-3

SMILES

COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C37H38O19/c1-50-23-9-16(8-20(41)28(23)43)35-24(12-19-21(52-35)10-18(40)11-22(19)53-36-33(48)31(46)29(44)25(13-38)55-36)54-37-34(49)32(47)30(45)26(56-37)14-51-27(42)7-4-15-2-5-17(39)6-3-15/h2-12,25-26,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038100)
Cytoplasm (HMDB: HMDB0038100)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038100)

Source

Exogenous

Exogenous (HMDB: HMDB0038100)

Food

Food (HMDB: HMDB0038100)

Fruit

Berry

Muscadine grape (FooDB: FOOD00203)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038100)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038100)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.82	ALOGPS
logP	0.88	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	308.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	196.41 m³·mol⁻¹	ChemAxon
Polarizability	75.19 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	262.161	30932474
DeepCCS	[M-H]-	260.283	30932474
DeepCCS	[M-2H]-	293.966	30932474
DeepCCS	[M+Na]+	267.931	30932474
AllCCS	[M+H]+	261.9	32859911
AllCCS	[M+H-H2O]+	261.7	32859911
AllCCS	[M+NH4]+	262.0	32859911
AllCCS	[M+Na]+	262.1	32859911
AllCCS	[M-H]-	254.8	32859911
AllCCS	[M+Na-2H]-	259.0	32859911
AllCCS	[M+HCOO]-	263.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside	COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	8345.3	Standard polar	33892256
Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside	COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	6450.1	Standard non polar	33892256
Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside	COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1	7407.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 10V, Positive-QTOF	splash10-000i-0100000900-a3e66074e9aa7fee4802	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 20V, Positive-QTOF	splash10-002b-1200000900-46f8d8f447795f5b5f3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 40V, Positive-QTOF	splash10-03dj-6900001300-7e7315c5ae245ed31781	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 10V, Negative-QTOF	splash10-000i-1200000900-6115a28cd9e7b1b5581a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 20V, Negative-QTOF	splash10-007c-6600000900-f5f705426ca75ccb12d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 40V, Negative-QTOF	splash10-052f-9100000000-6dc2fc73cf50d83e7a38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 10V, Positive-QTOF	splash10-014j-0600103900-6cf7856e54fbc80d51a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 20V, Positive-QTOF	splash10-0159-0311505900-4734e6a8d9b70cfea18c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside 40V, Positive-QTOF	splash10-014j-0902102000-90a0968826fc36f8f550	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017321

KNApSAcK ID

C00006898

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

131752301

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside (HMDB0038100)

MOL for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

3D MOL for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

3D SDF for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

3D-SDF for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

PDB for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

3D PDB for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

SMILES for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

INCHI for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

Structure for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

3D Structure for HMDB0038100 (Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra