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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:33 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038092

Secondary Accession Numbers

HMDB38092

Metabolite Identification

Common Name

Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside

Description

Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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. Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside has been detected, but not quantified in, common grapes (Vitis vinifera) and fruits. This could make peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside.

Structure

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

  Mrv0541 02241209292D          

 55 60  0  0  0  0            999 V2000
   -0.4871   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9155   -2.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6305   -2.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.4357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2266   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.4515    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2020   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    1.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.0233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3699   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -2.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6564   -2.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.4357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7985   -2.2607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5135   -2.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    3.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    3.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0849   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -3.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -6.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -7.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -7.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -6.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -8.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  1  0  0  0
  3  4  1  6  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 40  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  6  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  2  0  0  0  0
  1 54  1  0  0  0  0
 29 55  1  6  0  0  0
 24 23  1  1  0  0  0
M  CHG  1  20   1
M  END

HMDB0038092
     RDKit          3D
Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -3.0529    7.9657   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    7.9768   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    6.7500   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    5.6016   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    4.3512   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    3.1723   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    3.3667   -0.8065 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.1961    2.4652   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    2.7659   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111    1.8007   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705    2.1309   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    0.5008   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.1746   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -1.0865   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -2.2045   -0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0731   -2.7334    1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -3.6754    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6433   -3.9131    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -4.3791    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -4.9356    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6266   -5.6879    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -4.6320   -0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2331   -4.7111    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -3.3137   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -3.5012   -2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    1.1728   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    0.8865   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.8956   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    1.6445   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4275   -0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3062    0.5102    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.0212    0.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4846    0.0545    1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -0.4933    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -0.6269    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -0.2624    3.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -1.2039    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -1.3610    2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3993   -1.9147    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081   -2.3511    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8190   -2.8855    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8616   -2.9883    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0693   -3.5084    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6866   -2.5577    2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831   -2.0357    2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.8834   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4801    0.8005   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    0.3179   -1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4799    1.1782   -2.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.1745   -1.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9744   -1.5639   -1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    4.3526   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    5.5256   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    6.7349   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    7.9102   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    7.2050   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    7.6627   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    8.9766   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    5.6298   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    3.7922   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2472    2.1022   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8770   -0.2565   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862   -2.0450   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482   -3.2996    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4304   -4.7146    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899   -3.0293    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493   -4.1498    4.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -5.5624    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9045   -6.4142    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -5.4298   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -4.2226    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -3.0451   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -2.9066   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -3.1445   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -4.5629   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.1421   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -0.2955    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.0249    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.6424    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    1.0974    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788   -1.5086    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -1.0368    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936   -2.2789    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   -3.2147   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2655   -4.5093    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5102   -2.6461    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3728   -1.7095    3.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    1.9299   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    1.5838   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.5843   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    1.8706   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    0.1266   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -1.9633   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    3.4610   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    5.4863   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    8.7766   -1.3463 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  2  0
 54 55  1  0
 54  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 45 39  1  0
 24 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  6
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  1
 21 69  1  0
 22 70  1  6
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  0
 30 77  1  1
 32 78  1  6
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 33 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  1
 47 89  1  0
 48 90  1  6
 49 91  1  0
 50 92  1  6
 51 93  1  0
 52 94  1  0
 53 95  1  0
 55 96  1  0
M  CHG  1   7   1
M  END

  Mrv0541 02241209292D          

 55 60  0  0  0  0            999 V2000
   -0.4871   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9155   -2.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6305   -2.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.4357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2266   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.4515    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2020   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    1.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.0233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3699   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -2.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6564   -2.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.4357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7985   -2.2607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5135   -2.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    3.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    3.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0849   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -3.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -6.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -7.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -7.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -6.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -8.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  1  0  0  0
  3  4  1  6  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 40  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  6  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  2  0  0  0  0
  1 54  1  0  0  0  0
 29 55  1  6  0  0  0
 24 23  1  1  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
HMDB0038092

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O17/c1-17-31(44)32(45)28(15-39)54-37(17)52-25-13-21(41)12-24-22(25)14-27(36(51-24)19-6-9-23(42)26(11-19)49-2)53-38-35(48)34(47)33(46)29(55-38)16-50-30(43)10-5-18-3-7-20(40)8-4-18/h3-14,17,28-29,31-35,37-39,44-48H,15-16H2,1-2H3,(H2-,40,41,42,43)/p+1/t17?,28?,29-,31-,32-,33-,34+,35-,37-,38-/m1/s1

> <INCHI_KEY>
UYFNRLODXGXIBD-VEMHFVEPSA-O

> <FORMULA>
C38H41O17

> <MOLECULAR_WEIGHT>
769.7219

> <EXACT_MASS>
769.234374886

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
76.98549626278424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.491299999999999

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.358345377172359

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6626386300682885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.356036606292041

> <JCHEM_POLAR_SURFACE_AREA>
267.65999999999997

> <JCHEM_REFRACTIVITY>
197.5453

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038092
     RDKit          3D
Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -3.0529    7.9657   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    7.9768   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    6.7500   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    5.6016   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    4.3512   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    3.1723   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    3.3667   -0.8065 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.1961    2.4652   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    2.7659   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111    1.8007   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705    2.1309   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    0.5008   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.1746   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -1.0865   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -2.2045   -0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0731   -2.7334    1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -3.6754    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6433   -3.9131    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -4.3791    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -4.9356    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6266   -5.6879    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -4.6320   -0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2331   -4.7111    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -3.3137   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -3.5012   -2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    1.1728   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    0.8865   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.8956   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    1.6445   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4275   -0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3062    0.5102    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.0212    0.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4846    0.0545    1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -0.4933    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -0.6269    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -0.2624    3.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -1.2039    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -1.3610    2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3993   -1.9147    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081   -2.3511    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8190   -2.8855    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8616   -2.9883    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0693   -3.5084    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6866   -2.5577    2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831   -2.0357    2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.8834   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4801    0.8005   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    0.3179   -1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4799    1.1782   -2.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.1745   -1.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9744   -1.5639   -1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    4.3526   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    5.5256   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    6.7349   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    7.9102   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    7.2050   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    7.6627   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    8.9766   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    5.6298   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    3.7922   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2472    2.1022   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8770   -0.2565   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862   -2.0450   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482   -3.2996    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4304   -4.7146    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899   -3.0293    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493   -4.1498    4.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -5.5624    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9045   -6.4142    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -5.4298   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -4.2226    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -3.0451   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -2.9066   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -3.1445   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -4.5629   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.1421   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -0.2955    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.0249    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.6424    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    1.0974    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788   -1.5086    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -1.0368    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936   -2.2789    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   -3.2147   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2655   -4.5093    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5102   -2.6461    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3728   -1.7095    3.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    1.9299   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    1.5838   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.5843   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    1.8706   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    0.1266   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -1.9633   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    3.4610   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    5.4863   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    8.7766   -1.3463 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  2  0
 54 55  1  0
 54  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 45 39  1  0
 24 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  6
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  1
 21 69  1  0
 22 70  1  6
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  0
 30 77  1  1
 32 78  1  6
 33 79  1  0
 33 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  1
 47 89  1  0
 48 90  1  6
 49 91  1  0
 50 92  1  6
 51 93  1  0
 52 94  1  0
 53 95  1  0
 55 96  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.909  -4.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.244  -4.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.576  -4.220   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.910  -4.990   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -6.245  -2.680   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.910  -1.910   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.576  -2.680   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.244  -1.910   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.909  -2.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.423  -1.910   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.423  -0.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.909   0.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.909   1.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.423   2.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.757   1.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.757   0.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.092  -0.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.424   0.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.424   1.940   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.092   2.709   0.000  0.00  0.00           O+1
HETATM   21  O   UNK     0      -2.244  -6.530   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.244   2.709   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.758  -0.370   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.758  -1.910   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.424  -2.680   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.424  -4.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.092  -4.990   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.092  -6.530   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.091  -2.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.091  -4.220   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.425  -4.990   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.758   2.709   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.091   1.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.425   2.709   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.425   4.249   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.091   5.019   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.758   4.249   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.091   6.559   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.425   7.329   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.758  -4.990   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.758  -6.530   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.760   5.019   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.423  -6.530   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.757  -7.300   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.757  -8.840   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.423  -9.609   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.423 -11.149   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.909 -11.919   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.909 -13.459   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.423 -14.229   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.757 -13.459   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.757 -11.919   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.423 -15.769   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.424  -4.990   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.424  -1.910   0.000  0.00  0.00           O+0
CONECT    1    2    9   54                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   32                                                  
CONECT   20   15   19                                                       
CONECT   21    2                                                            
CONECT   22   13                                                            
CONECT   23   18   24                                                       
CONECT   24   25   29   23                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   44                                                       
CONECT   29   24   30   55                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30                                                            
CONECT   32   19   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   32   36                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   26   30   41                                                  
CONECT   41   40                                                            
CONECT   42   35                                                            
CONECT   43   44                                                            
CONECT   44   28   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   47   51                                                       
CONECT   53   50                                                            
CONECT   54    1                                                            
CONECT   55   29                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0038092
HETATM    1  C1  UNL     1      -3.053   7.966  -1.511  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.644   7.977  -1.402  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.005   6.750  -1.159  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.700   5.602  -1.036  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.119   4.351  -0.794  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.977   3.172  -0.677  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.266   3.367  -0.806  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -4.196   2.465  -0.737  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.534   2.766  -0.888  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.511   1.801  -0.814  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.871   2.131  -0.970  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.115   0.501  -0.580  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.789   0.175  -0.427  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.290  -1.087  -0.192  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.111  -2.205  -0.091  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.073  -2.733   1.234  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.108  -3.675   1.257  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.643  -3.913   2.634  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.712  -4.379   3.530  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.576  -4.936   0.658  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.627  -5.688   0.138  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.507  -4.632  -0.370  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.233  -4.711   0.213  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.701  -3.314  -1.050  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.695  -3.501  -2.175  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.795   1.173  -0.505  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.459   0.886  -0.357  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.492   1.896  -0.441  1.00  0.00           C  
HETATM   29  O9  UNL     1      -0.170   1.645  -0.299  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.435   0.427  -0.008  1.00  0.00           C  
HETATM   31  O10 UNL     1       1.306   0.510   1.067  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.548   0.021   0.793  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.485   0.055   1.980  1.00  0.00           C  
HETATM   34  O11 UNL     1       4.728  -0.493   1.520  1.00  0.00           O  
HETATM   35  C24 UNL     1       5.827  -0.627   2.326  1.00  0.00           C  
HETATM   36  O12 UNL     1       5.758  -0.262   3.505  1.00  0.00           O  
HETATM   37  C25 UNL     1       7.061  -1.204   1.756  1.00  0.00           C  
HETATM   38  C26 UNL     1       8.150  -1.361   2.473  1.00  0.00           C  
HETATM   39  C27 UNL     1       9.399  -1.915   2.002  1.00  0.00           C  
HETATM   40  C28 UNL     1       9.608  -2.351   0.722  1.00  0.00           C  
HETATM   41  C29 UNL     1      10.819  -2.885   0.290  1.00  0.00           C  
HETATM   42  C30 UNL     1      11.862  -2.988   1.168  1.00  0.00           C  
HETATM   43  O13 UNL     1      13.069  -3.508   0.781  1.00  0.00           O  
HETATM   44  C31 UNL     1      11.687  -2.558   2.469  1.00  0.00           C  
HETATM   45  C32 UNL     1      10.483  -2.036   2.867  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.114   0.883  -0.350  1.00  0.00           C  
HETATM   47  O14 UNL     1       4.480   0.800  -0.444  1.00  0.00           O  
HETATM   48  C34 UNL     1       2.419   0.318  -1.582  1.00  0.00           C  
HETATM   49  O15 UNL     1       2.480   1.178  -2.671  1.00  0.00           O  
HETATM   50  C35 UNL     1       1.040  -0.175  -1.258  1.00  0.00           C  
HETATM   51  O16 UNL     1       0.974  -1.564  -1.190  1.00  0.00           O  
HETATM   52  C36 UNL     1       0.233   4.353  -0.686  1.00  0.00           C  
HETATM   53  C37 UNL     1       0.993   5.526  -0.809  1.00  0.00           C  
HETATM   54  C38 UNL     1       0.381   6.735  -1.046  1.00  0.00           C  
HETATM   55  O17 UNL     1       1.099   7.910  -1.172  1.00  0.00           O  
HETATM   56  H1  UNL     1      -3.416   7.205  -2.244  1.00  0.00           H  
HETATM   57  H2  UNL     1      -3.470   7.663  -0.519  1.00  0.00           H  
HETATM   58  H3  UNL     1      -3.402   8.977  -1.804  1.00  0.00           H  
HETATM   59  H4  UNL     1      -2.771   5.630  -1.125  1.00  0.00           H  
HETATM   60  H5  UNL     1      -5.834   3.792  -1.071  1.00  0.00           H  
HETATM   61  H6  UNL     1      -8.247   2.102  -1.908  1.00  0.00           H  
HETATM   62  H7  UNL     1      -6.877  -0.257  -0.522  1.00  0.00           H  
HETATM   63  H8  UNL     1      -6.186  -2.045  -0.271  1.00  0.00           H  
HETATM   64  H9  UNL     1      -6.948  -3.300   0.628  1.00  0.00           H  
HETATM   65  H10 UNL     1      -7.430  -4.715   2.528  1.00  0.00           H  
HETATM   66  H11 UNL     1      -7.190  -3.029   3.032  1.00  0.00           H  
HETATM   67  H12 UNL     1      -6.049  -4.150   4.443  1.00  0.00           H  
HETATM   68  H13 UNL     1      -5.110  -5.562   1.459  1.00  0.00           H  
HETATM   69  H14 UNL     1      -6.905  -6.414   0.764  1.00  0.00           H  
HETATM   70  H15 UNL     1      -4.563  -5.430  -1.154  1.00  0.00           H  
HETATM   71  H16 UNL     1      -3.281  -4.223   1.063  1.00  0.00           H  
HETATM   72  H17 UNL     1      -3.707  -3.045  -1.512  1.00  0.00           H  
HETATM   73  H18 UNL     1      -6.602  -2.907  -1.946  1.00  0.00           H  
HETATM   74  H19 UNL     1      -5.286  -3.144  -3.152  1.00  0.00           H  
HETATM   75  H20 UNL     1      -6.028  -4.563  -2.254  1.00  0.00           H  
HETATM   76  H21 UNL     1      -2.187  -0.142  -0.180  1.00  0.00           H  
HETATM   77  H22 UNL     1      -0.345  -0.295   0.306  1.00  0.00           H  
HETATM   78  H23 UNL     1       2.574  -1.025   0.420  1.00  0.00           H  
HETATM   79  H24 UNL     1       3.095  -0.642   2.731  1.00  0.00           H  
HETATM   80  H25 UNL     1       3.604   1.097   2.337  1.00  0.00           H  
HETATM   81  H26 UNL     1       7.079  -1.509   0.722  1.00  0.00           H  
HETATM   82  H27 UNL     1       8.079  -1.037   3.517  1.00  0.00           H  
HETATM   83  H28 UNL     1       8.794  -2.279   0.004  1.00  0.00           H  
HETATM   84  H29 UNL     1      10.908  -3.215  -0.755  1.00  0.00           H  
HETATM   85  H30 UNL     1      13.265  -4.509   0.861  1.00  0.00           H  
HETATM   86  H31 UNL     1      12.510  -2.646   3.140  1.00  0.00           H  
HETATM   87  H32 UNL     1      10.373  -1.709   3.879  1.00  0.00           H  
HETATM   88  H33 UNL     1       2.740   1.930  -0.236  1.00  0.00           H  
HETATM   89  H34 UNL     1       4.949   1.584  -0.022  1.00  0.00           H  
HETATM   90  H35 UNL     1       3.023  -0.584  -1.861  1.00  0.00           H  
HETATM   91  H36 UNL     1       1.756   1.871  -2.612  1.00  0.00           H  
HETATM   92  H37 UNL     1       0.376   0.127  -2.104  1.00  0.00           H  
HETATM   93  H38 UNL     1       1.763  -1.963  -1.631  1.00  0.00           H  
HETATM   94  H39 UNL     1       0.786   3.461  -0.502  1.00  0.00           H  
HETATM   95  H40 UNL     1       2.080   5.486  -0.715  1.00  0.00           H  
HETATM   96  H41 UNL     1       0.615   8.777  -1.346  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3
CONECT    3    4    4   54
CONECT    4    5   59
CONECT    5    6   52   52
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   60
CONECT   10   11   12   12
CONECT   11   61
CONECT   12   13   62
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   63
CONECT   16   17
CONECT   17   18   20   64
CONECT   18   19   65   66
CONECT   19   67
CONECT   20   21   22   68
CONECT   21   69
CONECT   22   23   24   70
CONECT   23   71
CONECT   24   25   72
CONECT   25   73   74   75
CONECT   26   27
CONECT   27   28   28   76
CONECT   28   29
CONECT   29   30
CONECT   30   31   50   77
CONECT   31   32
CONECT   32   33   46   78
CONECT   33   34   79   80
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   81
CONECT   38   39   82
CONECT   39   40   40   45
CONECT   40   41   83
CONECT   41   42   42   84
CONECT   42   43   44
CONECT   43   85
CONECT   44   45   45   86
CONECT   45   87
CONECT   46   47   48   88
CONECT   47   89
CONECT   48   49   50   90
CONECT   49   91
CONECT   50   51   92
CONECT   51   93
CONECT   52   53   94
CONECT   53   54   54   95
CONECT   54   55
CONECT   55   96
END

HMDB0038092
     RDKit          3D
Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -3.0529    7.9657   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    7.9768   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    6.7500   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    5.6016   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    4.3512   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    3.1723   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    3.3667   -0.8065 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.1961    2.4652   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    2.7659   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5111    1.8007   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705    2.1309   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    0.5008   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.1746   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -1.0865   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -2.2045   -0.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0731   -2.7334    1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -3.6754    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6433   -3.9131    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -4.3791    3.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -4.9356    0.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6266   -5.6879    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -4.6320   -0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2331   -4.7111    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -3.3137   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954   -3.5012   -2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    1.1728   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    0.8865   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.8956   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700    1.6445   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4275   -0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3062    0.5102    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.0212    0.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4846    0.0545    1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277   -0.4933    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -0.6269    2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -0.2624    3.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -1.2039    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -1.3610    2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3993   -1.9147    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081   -2.3511    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8190   -2.8855    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8616   -2.9883    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0693   -3.5084    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6866   -2.5577    2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831   -2.0357    2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.8834   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4801    0.8005   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    0.3179   -1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4799    1.1782   -2.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.1745   -1.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9744   -1.5639   -1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    4.3526   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    5.5256   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    6.7349   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    7.9102   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156    7.2050   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    7.6627   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    8.9766   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    5.6298   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    3.7922   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2472    2.1022   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8770   -0.2565   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862   -2.0450   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9482   -3.2996    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4304   -4.7146    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899   -3.0293    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493   -4.1498    4.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -5.5624    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9045   -6.4142    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -5.4298   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -4.2226    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -3.0451   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -2.9066   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -3.1445   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -4.5629   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.1421   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -0.2955    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.0249    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.6424    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    1.0974    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788   -1.5086    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -1.0368    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936   -2.2789    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   -3.2147   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2655   -4.5093    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5102   -2.6461    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3728   -1.7095    3.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    1.9299   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    1.5838   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.5843   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    1.8706   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    0.1266   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -1.9633   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    3.4610   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    5.4863   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    8.7766   -1.3463 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  2  0
 54 55  1  0
 54  3  1  0
 28  6  1  0
 50 30  1  0
 26  8  1  0
 45 39  1  0
 24 15  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  6
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  1
 21 69  1  0
 22 70  1  6
 23 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 27 76  1  0
 30 77  1  1
 32 78  1  6
 33 79  1  0
 33 80  1  0
 37 81  1  0
 38 82  1  0
 40 83  1  0
 41 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  1
 47 89  1  0
 48 90  1  6
 49 91  1  0
 50 92  1  6
 51 93  1  0
 52 94  1  0
 53 95  1  0
 55 96  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+)	HMDB
3-O-[4-Hydroxycinnamoyl-(->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside	HMDB
Peonidin 3-(6''-P-coumarylglucoside)-5-glucoside	HMDB

Chemical Formula

C₃₈H₄₁O₁₇

Average Molecular Weight

769.7219

Monoisotopic Molecular Weight

769.234374886

IUPAC Name

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

Traditional Name

CAS Registry Number

51939-65-2

SMILES

COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)=CC(O)=C2

InChI Identifier

InChI=1S/C38H40O17/c1-17-31(44)32(45)28(15-39)54-37(17)52-25-13-21(41)12-24-22(25)14-27(36(51-24)19-6-9-23(42)26(11-19)49-2)53-38-35(48)34(47)33(46)29(55-38)16-50-30(43)10-5-18-3-7-20(40)8-4-18/h3-14,17,28-29,31-35,37-39,44-48H,15-16H2,1-2H3,(H2-,40,41,42,43)/p+1/t17?,28?,29-,31-,32-,33-,34+,35-,37-,38-/m1/s1

InChI Key

UYFNRLODXGXIBD-VEMHFVEPSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038092)
Cell membrane (HMDB: HMDB0038092)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038092)

Source

Exogenous

Exogenous (HMDB: HMDB0038092)

Food

Food (HMDB: HMDB0038092)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038092)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038092)

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	0.071 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.49	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	267.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	197.55 m³·mol⁻¹	ChemAxon
Polarizability	76.99 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]+	277.235	30932474
DeepCCS	[M-H]-	275.487	30932474
DeepCCS	[M-2H]-	309.523	30932474
DeepCCS	[M+Na]+	283.54	30932474
AllCCS	[M+H]+	263.3	32859911
AllCCS	[M+H-H2O]+	263.0	32859911
AllCCS	[M+NH4]+	263.5	32859911
AllCCS	[M+Na]+	263.6	32859911
AllCCS	[M-H]-	253.0	32859911
AllCCS	[M+Na-2H]-	257.0	32859911
AllCCS	[M+HCOO]-	261.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)=CC(O)=C2	8233.7	Standard polar	33892256
Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)=CC(O)=C2	6204.4	Standard non polar	33892256
Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside	COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)=CC(O)=C2	7095.5	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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-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 - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside GC-MS (TBDMS_1_9) - 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 - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 10V, Positive-QTOF	splash10-00di-0100000900-d6b8f85ed96ef6451c9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 20V, Positive-QTOF	splash10-056r-1200000900-5e3797d874b3616e3214	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 40V, Positive-QTOF	splash10-03du-7900000300-fc49e15b8ea9112d682d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 10V, Negative-QTOF	splash10-014i-0100000900-4e4d3f5cdcf8e2851cd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 20V, Negative-QTOF	splash10-00di-9100000200-d3588396098a799f6f4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 40V, Negative-QTOF	splash10-0596-9100001000-e629a85bb74b8cc72df0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 10V, Positive-QTOF	splash10-03dj-0500901500-d10548f9cdaf11384321	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 20V, Positive-QTOF	splash10-03dm-0402903400-65b90ce62285af605cd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside 40V, Positive-QTOF	splash10-014i-0910112100-69e30e3a53de979fdebc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB017312

KNApSAcK ID

C00029907

Chemspider ID

35031953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752297

PDB ID

Not Available

ChEBI ID

180830

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 Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside (HMDB0038092)

MOL for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

3D MOL for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

3D SDF for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

3D-SDF for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

PDB for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

3D PDB for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

SMILES for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

INCHI for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

Structure for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

3D Structure for HMDB0038092 (Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra