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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:22:11 UTC

Update Date

2021-09-23 03:22:11 UTC

HMDB ID

HMDB0301888

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside

Description

Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides 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. Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside can be found in cauliflower, which makes cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241220532D          

 65 71  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477   -2.4544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0477   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3332   -3.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6188   -3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6188   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9043   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -1.3239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8493   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4368   -2.7529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6118   -2.7529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1993   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -3.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -3.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9453   -3.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6598   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -5.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -6.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -6.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -5.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -5.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
 17 19  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 50  9  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 34 43  1  6  0  0  0
 43 44  1  0  0  0  0
 49 39  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  1  0  0  0
 53 54  1  0  0  0  0
 63 54  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 57 65  1  0  0  0  0
M  CHG  1   3   1
M  END

HMDB0301888
     RDKit          3D
Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    2.6667    0.7040    2.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    1.4600    1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    2.2154    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    3.0103    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    3.8093    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    3.8549    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919    4.6323    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    5.3944    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    6.1923    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    5.3681   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    4.5911   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    1.5797    0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.0120    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -0.5077    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1241   -1.0232    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.5729   -1.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2001   -1.8072   -1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -0.9269   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.3451   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    1.2438   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    2.5106   -1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    2.8473   -0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    4.0847    0.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1242    4.2938    0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    4.5751    2.1749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1985    4.9411    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    3.9352    2.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    3.3730    2.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6351    3.4900    4.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    3.3056    2.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4606    1.9297    2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    4.0203    1.2567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9344    5.3006    1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    3.4212   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    2.9867   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517    3.9129   -3.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977    1.7387   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.8231   -2.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -0.3521   -3.4167 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.1345   -1.2908   -3.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -2.5726   -3.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -2.7054   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -3.8731   -5.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -4.9810   -5.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -6.1753   -5.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -4.8678   -4.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -5.9475   -4.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -3.6723   -3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -2.7309   -1.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7341   -3.3394    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -4.6393   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8225   -4.8276    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -4.8083    2.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6697   -3.5486    2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -3.6736    1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -4.6740    2.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4978   -4.8550    3.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -5.6946    1.9814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7016   -5.4496    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -5.5687    0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1958   -6.8243   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -2.0772   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636   -1.8838   -2.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -0.7928   -0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4693   -0.5590    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    2.1298    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    3.0412    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    3.2511    2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003    4.6238    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081    6.7530   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    5.9496   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    4.5648   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.2415    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.4397   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.9111    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7362   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    0.6326   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    4.9310   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    5.4271    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    5.9114    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    5.0212    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    3.0835    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    2.4220    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.6747    4.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    3.5908    3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    1.7585    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    3.4187    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    5.3375    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    4.4136   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826    4.8235   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8147    1.4067   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -1.8673   -5.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543   -3.9615   -6.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -6.9355   -5.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -5.8894   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.6259   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -3.3712   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -4.9400   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -5.6369    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -3.4358    3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -2.6698    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -3.3203    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.6633    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -5.2134    4.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -6.7099    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -5.6166    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -5.2446    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -6.9048   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -2.7231   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -1.7836   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.0229   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -1.3900    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  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
 43 44  2  0
 44 45  1  0
 44 46  1  0
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 50 51  1  0
 51 52  1  0
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 62 63  1  0
 62 64  1  0
 64 65  1  0
 11  5  1  0
 64 14  1  0
 40 18  1  0
 48 41  1  0
 60 51  1  0
 38 20  1  0
 32 23  1  0
  3 66  1  0
  4 67  1  0
  6 68  1  0
  7 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  1
 16 76  1  6
 19 77  1  0
 23 78  1  6
 25 79  1  6
 26 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  6
 29 84  1  0
 30 85  1  1
 31 86  1  0
 32 87  1  6
 33 88  1  0
 34 89  1  0
 36 90  1  0
 37 91  1  0
 42 92  1  0
 43 93  1  0
 45 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  6
 51 98  1  6
 53 99  1  1
 54100  1  0
 54101  1  0
 55102  1  0
 56103  1  1
 57104  1  0
 58105  1  6
 59106  1  0
 60107  1  6
 61108  1  0
 62109  1  1
 63110  1  0
 64111  1  6
 65112  1  0
M  CHG  1  39   1
M  END

  Mrv0541 02241220532D          

 65 71  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9453   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3332   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9043   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4766   -2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -3.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -3.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9453   -3.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6598   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0560   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3415   -6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -6.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -5.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7704   -6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
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 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
 17 19  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 50  9  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 34 43  1  6  0  0  0
 43 44  1  0  0  0  0
 49 39  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  1  0  0  0
 53 54  1  0  0  0  0
 63 54  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 57 65  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0301888

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42+/m1/s1

> <INCHI_KEY>
XOEXPZWQKSJHLH-QJZWRCBTSA-O

> <FORMULA>
C42H47O23

> <MOLECULAR_WEIGHT>
919.8088

> <EXACT_MASS>
919.25081281

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
86.79906645647345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.9793000000000034

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.975606211744258

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647419933731707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
378.0400000000001

> <JCHEM_REFRACTIVITY>
222.36380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301888
     RDKit          3D
Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    2.6667    0.7040    2.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    1.4600    1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    2.2154    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    3.0103    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    3.8093    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    3.8549    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919    4.6323    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    5.3944    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    6.1923    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    5.3681   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    4.5911   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    1.5797    0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.0120    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -0.5077    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1241   -1.0232    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.5729   -1.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2001   -1.8072   -1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -0.9269   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.3451   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    1.2438   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    2.5106   -1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7885   -5.9475   -4.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8584   -4.8083    2.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6697   -3.5486    2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4693   -0.5590    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0007    3.0412    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4307    5.9496   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    4.5648   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.2415    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.4397   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.9111    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7362   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    0.6326   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    4.9310   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    5.4271    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    5.9114    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    5.0212    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    3.0835    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    2.4220    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.6747    4.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    3.5908    3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    1.7585    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    3.4187    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    5.3375    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    4.4136   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826    4.8235   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8147    1.4067   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -1.8673   -5.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543   -3.9615   -6.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -6.9355   -5.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -5.8894   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.6259   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -3.3712   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -4.9400   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -5.6369    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -3.4358    3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -2.6698    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -3.3203    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.6633    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -5.2134    4.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -6.7099    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -5.6166    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -5.2446    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -6.9048   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -2.7231   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -1.7836   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.0229   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -1.3900    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  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
 43 44  2  0
 44 45  1  0
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 46 47  1  0
 46 48  2  0
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 11  5  1  0
 64 14  1  0
 40 18  1  0
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 60 51  1  0
 38 20  1  0
 32 23  1  0
  3 66  1  0
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  7 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  1
 16 76  1  6
 19 77  1  0
 23 78  1  6
 25 79  1  6
 26 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  6
 29 84  1  0
 30 85  1  1
 31 86  1  0
 32 87  1  6
 33 88  1  0
 34 89  1  0
 36 90  1  0
 37 91  1  0
 42 92  1  0
 43 93  1  0
 45 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  6
 51 98  1  6
 53 99  1  1
 54100  1  0
 54101  1  0
 55102  1  0
 56103  1  1
 57104  1  0
 58105  1  6
 59106  1  0
 60107  1  6
 61108  1  0
 62109  1  1
 63110  1  0
 64111  1  6
 65112  1  0
M  CHG  1  39   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       0.430   0.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.765   0.789   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.866   0.789   0.000  0.00  0.00           O+1
HETATM    4  C   UNK     0       0.430  -1.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.112   0.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.765   2.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.194   0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.866  -2.265   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.765  -2.265   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.440   0.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.112   3.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.194  -1.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.555   0.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.440   2.342   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.762   0.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.555  -2.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.889   0.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.781   3.112   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.889  -1.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.555  -3.812   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.224   0.789   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.222  -3.812   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.556  -4.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.556  -6.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.222  -6.892   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.888  -6.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.888  -4.582   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.555  -6.892   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.222  -8.432   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.889  -6.892   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.889  -3.812   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.223  -4.582   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.742  -2.471   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.282  -2.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.052  -3.805   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.282  -5.139   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.742  -5.139   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.972  -3.805   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.432  -3.805   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.972  -6.472   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.052  -6.472   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.592  -3.805   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.052  -1.138   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.592  -1.138   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.431  -4.575   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.431  -6.115   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.765  -6.885   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.098  -6.115   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.098  -4.575   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.765  -3.805   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.432  -6.885   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.765  -8.425   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.903  -6.885   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.903  -8.425   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.237  -9.965   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.571 -10.735   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.571 -12.275   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.237 -13.045   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.904 -12.275   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.904 -10.735   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.570  -9.965   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.236 -10.735   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.903  -9.965   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.431 -10.735   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.905 -13.045   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   12                                                       
CONECT    9    4   50                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16    8                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18   11                                                  
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   14                                                            
CONECT   19   16   17                                                       
CONECT   20   16   27                                                       
CONECT   21   17                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   20   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   49                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34   44                                                       
CONECT   44   43                                                            
CONECT   45   46   50                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   39   48   50                                                  
CONECT   50    9   49   45                                                  
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46   54                                                       
CONECT   54   53   63                                                       
CONECT   55   56   60                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   54   62   64                                                  
CONECT   64   63                                                            
CONECT   65   57                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0301888
HETATM    1  O1  UNL     1       2.667   0.704   2.901  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.044   1.460   1.995  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.321   2.215   2.109  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.700   3.010   1.133  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.904   3.809   1.091  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.833   3.855   2.081  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.992   4.632   2.012  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.213   5.394   0.892  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.340   6.192   0.753  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.290   5.368  -0.125  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.157   4.591  -0.028  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.259   1.580   0.899  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.061   1.012   0.548  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.117  -0.508   0.413  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.124  -1.023   0.022  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.010  -1.573  -1.272  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.200  -1.807  -1.867  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.192  -0.927  -2.212  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.221   0.345  -1.615  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.198   1.244  -1.961  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.276   2.511  -1.398  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.336   2.847  -0.432  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.336   4.085   0.267  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.124   4.294   0.836  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.145   4.575   2.175  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.199   4.941   2.755  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.139   3.935   2.613  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.712   3.373   2.896  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.635   3.490   4.285  1.00  0.00           O  
HETATM   30  C21 UNL     1      -3.170   3.306   2.519  1.00  0.00           C  
HETATM   31  O10 UNL     1      -3.461   1.930   2.321  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.512   4.020   1.257  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.934   5.301   1.550  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.246   3.421  -1.746  1.00  0.00           C  
HETATM   35  C24 UNL     1      -5.168   2.987  -2.711  1.00  0.00           C  
HETATM   36  O12 UNL     1      -6.152   3.913  -3.064  1.00  0.00           O  
HETATM   37  C25 UNL     1      -5.098   1.739  -3.262  1.00  0.00           C  
HETATM   38  C26 UNL     1      -4.105   0.823  -2.902  1.00  0.00           C  
HETATM   39  O13 UNL     1      -4.035  -0.352  -3.417  1.00  0.00           O1+
HETATM   40  C27 UNL     1      -3.135  -1.291  -3.145  1.00  0.00           C  
HETATM   41  C28 UNL     1      -3.212  -2.573  -3.827  1.00  0.00           C  
HETATM   42  C29 UNL     1      -4.205  -2.705  -4.810  1.00  0.00           C  
HETATM   43  C30 UNL     1      -4.385  -3.873  -5.511  1.00  0.00           C  
HETATM   44  C31 UNL     1      -3.599  -4.981  -5.287  1.00  0.00           C  
HETATM   45  O14 UNL     1      -3.772  -6.175  -5.995  1.00  0.00           O  
HETATM   46  C32 UNL     1      -2.603  -4.868  -4.311  1.00  0.00           C  
HETATM   47  O15 UNL     1      -1.788  -5.947  -4.047  1.00  0.00           O  
HETATM   48  C33 UNL     1      -2.449  -3.672  -3.621  1.00  0.00           C  
HETATM   49  C34 UNL     1       0.968  -2.731  -1.203  1.00  0.00           C  
HETATM   50  O16 UNL     1       0.734  -3.339   0.034  1.00  0.00           O  
HETATM   51  C35 UNL     1       0.340  -4.639  -0.005  1.00  0.00           C  
HETATM   52  O17 UNL     1      -0.822  -4.828   0.655  1.00  0.00           O  
HETATM   53  C36 UNL     1      -0.858  -4.808   2.006  1.00  0.00           C  
HETATM   54  C37 UNL     1      -1.670  -3.549   2.386  1.00  0.00           C  
HETATM   55  O18 UNL     1      -2.928  -3.674   1.796  1.00  0.00           O  
HETATM   56  C38 UNL     1       0.495  -4.674   2.606  1.00  0.00           C  
HETATM   57  O19 UNL     1       0.498  -4.855   3.987  1.00  0.00           O  
HETATM   58  C39 UNL     1       1.428  -5.695   1.981  1.00  0.00           C  
HETATM   59  O20 UNL     1       2.702  -5.450   2.471  1.00  0.00           O  
HETATM   60  C40 UNL     1       1.453  -5.569   0.482  1.00  0.00           C  
HETATM   61  O21 UNL     1       1.196  -6.824  -0.059  1.00  0.00           O  
HETATM   62  C41 UNL     1       2.332  -2.077  -1.208  1.00  0.00           C  
HETATM   63  O22 UNL     1       2.664  -1.884  -2.565  1.00  0.00           O  
HETATM   64  C42 UNL     1       2.265  -0.793  -0.481  1.00  0.00           C  
HETATM   65  O23 UNL     1       3.469  -0.559   0.213  1.00  0.00           O  
HETATM   66  H1  UNL     1       4.944   2.130   2.971  1.00  0.00           H  
HETATM   67  H2  UNL     1       4.001   3.041   0.281  1.00  0.00           H  
HETATM   68  H3  UNL     1       6.669   3.251   2.983  1.00  0.00           H  
HETATM   69  H4  UNL     1       8.700   4.624   2.844  1.00  0.00           H  
HETATM   70  H5  UNL     1       9.508   6.753  -0.070  1.00  0.00           H  
HETATM   71  H6  UNL     1       7.431   5.950  -1.017  1.00  0.00           H  
HETATM   72  H7  UNL     1       5.420   4.565  -0.836  1.00  0.00           H  
HETATM   73  H8  UNL     1       0.289   1.242   1.288  1.00  0.00           H  
HETATM   74  H9  UNL     1       0.657   1.440  -0.426  1.00  0.00           H  
HETATM   75  H10 UNL     1       1.315  -0.911   1.418  1.00  0.00           H  
HETATM   76  H11 UNL     1       0.520  -0.736  -1.868  1.00  0.00           H  
HETATM   77  H12 UNL     1      -1.489   0.633  -0.876  1.00  0.00           H  
HETATM   78  H13 UNL     1      -2.633   4.931  -0.400  1.00  0.00           H  
HETATM   79  H14 UNL     1      -1.834   5.427   2.397  1.00  0.00           H  
HETATM   80  H15 UNL     1       0.535   5.911   2.394  1.00  0.00           H  
HETATM   81  H16 UNL     1       0.022   5.021   3.870  1.00  0.00           H  
HETATM   82  H17 UNL     1       0.845   3.083   3.012  1.00  0.00           H  
HETATM   83  H18 UNL     1      -1.223   2.422   2.641  1.00  0.00           H  
HETATM   84  H19 UNL     1      -2.054   2.675   4.660  1.00  0.00           H  
HETATM   85  H20 UNL     1      -3.832   3.591   3.372  1.00  0.00           H  
HETATM   86  H21 UNL     1      -3.823   1.758   1.414  1.00  0.00           H  
HETATM   87  H22 UNL     1      -4.324   3.419   0.770  1.00  0.00           H  
HETATM   88  H23 UNL     1      -4.764   5.338   2.056  1.00  0.00           H  
HETATM   89  H24 UNL     1      -4.318   4.414  -1.342  1.00  0.00           H  
HETATM   90  H25 UNL     1      -6.183   4.823  -2.652  1.00  0.00           H  
HETATM   91  H26 UNL     1      -5.815   1.407  -4.005  1.00  0.00           H  
HETATM   92  H27 UNL     1      -4.846  -1.867  -5.022  1.00  0.00           H  
HETATM   93  H28 UNL     1      -5.154  -3.961  -6.273  1.00  0.00           H  
HETATM   94  H29 UNL     1      -3.151  -6.935  -5.764  1.00  0.00           H  
HETATM   95  H30 UNL     1      -1.066  -5.889  -3.346  1.00  0.00           H  
HETATM   96  H31 UNL     1      -1.681  -3.626  -2.877  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.831  -3.371  -2.062  1.00  0.00           H  
HETATM   98  H33 UNL     1       0.214  -4.940  -1.089  1.00  0.00           H  
HETATM   99  H34 UNL     1      -1.433  -5.637   2.473  1.00  0.00           H  
HETATM  100  H35 UNL     1      -1.751  -3.436   3.487  1.00  0.00           H  
HETATM  101  H36 UNL     1      -1.177  -2.670   1.927  1.00  0.00           H  
HETATM  102  H37 UNL     1      -3.633  -3.320   2.368  1.00  0.00           H  
HETATM  103  H38 UNL     1       0.901  -3.663   2.409  1.00  0.00           H  
HETATM  104  H39 UNL     1       1.372  -5.213   4.261  1.00  0.00           H  
HETATM  105  H40 UNL     1       1.079  -6.710   2.285  1.00  0.00           H  
HETATM  106  H41 UNL     1       3.422  -5.617   1.809  1.00  0.00           H  
HETATM  107  H42 UNL     1       2.441  -5.245   0.136  1.00  0.00           H  
HETATM  108  H43 UNL     1       0.268  -6.905  -0.426  1.00  0.00           H  
HETATM  109  H44 UNL     1       3.127  -2.723  -0.794  1.00  0.00           H  
HETATM  110  H45 UNL     1       3.652  -1.784  -2.595  1.00  0.00           H  
HETATM  111  H46 UNL     1       2.296   0.023  -1.284  1.00  0.00           H  
HETATM  112  H47 UNL     1       3.742  -1.390   0.642  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   66
CONECT    4    5   67
CONECT    5    6    6   11
CONECT    6    7   68
CONECT    7    8    8   69
CONECT    8    9   10
CONECT    9   70
CONECT   10   11   11   71
CONECT   11   72
CONECT   12   13
CONECT   13   14   73   74
CONECT   14   15   64   75
CONECT   15   16
CONECT   16   17   49   76
CONECT   17   18
CONECT   18   19   19   40
CONECT   19   20   77
CONECT   20   21   21   38
CONECT   21   22   34
CONECT   22   23
CONECT   23   24   32   78
CONECT   24   25
CONECT   25   26   28   79
CONECT   26   27   80   81
CONECT   27   82
CONECT   28   29   30   83
CONECT   29   84
CONECT   30   31   32   85
CONECT   31   86
CONECT   32   33   87
CONECT   33   88
CONECT   34   35   35   89
CONECT   35   36   37
CONECT   36   90
CONECT   37   38   38   91
CONECT   38   39
CONECT   39   40   40
CONECT   40   41
CONECT   41   42   42   48
CONECT   42   43   92
CONECT   43   44   44   93
CONECT   44   45   46
CONECT   45   94
CONECT   46   47   48   48
CONECT   47   95
CONECT   48   96
CONECT   49   50   62   97
CONECT   50   51
CONECT   51   52   60   98
CONECT   52   53
CONECT   53   54   56   99
CONECT   54   55  100  101
CONECT   55  102
CONECT   56   57   58  103
CONECT   57  104
CONECT   58   59   60  105
CONECT   59  106
CONECT   60   61  107
CONECT   61  108
CONECT   62   63   64  109
CONECT   63  110
CONECT   64   65  111
CONECT   65  112
END

HMDB0301888
     RDKit          3D
Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    2.6667    0.7040    2.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    1.4600    1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    2.2154    2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    3.0103    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    3.8093    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    3.8549    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919    4.6323    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    5.3944    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    6.1923    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    5.3681   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    4.5911   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    1.5797    0.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.0120    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -0.5077    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1241   -1.0232    0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -1.5729   -1.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2001   -1.8072   -1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -0.9269   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.3451   -1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    1.2438   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    2.5106   -1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    2.8473   -0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    4.0847    0.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1242    4.2938    0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    4.5751    2.1749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1985    4.9411    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    3.9352    2.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    3.3730    2.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6351    3.4900    4.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    3.3056    2.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4606    1.9297    2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    4.0203    1.2567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9344    5.3006    1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    3.4212   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677    2.9867   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517    3.9129   -3.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977    1.7387   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    0.8231   -2.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -0.3521   -3.4167 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.1345   -1.2908   -3.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -2.5726   -3.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -2.7054   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -3.8731   -5.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -4.9810   -5.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -6.1753   -5.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -4.8678   -4.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -5.9475   -4.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -3.6723   -3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -2.7309   -1.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7341   -3.3394    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -4.6393   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8225   -4.8276    0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -4.8083    2.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6697   -3.5486    2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -3.6736    1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -4.6740    2.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4978   -4.8550    3.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -5.6946    1.9814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7016   -5.4496    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -5.5687    0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1958   -6.8243   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -2.0772   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636   -1.8838   -2.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -0.7928   -0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4693   -0.5590    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    2.1298    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    3.0412    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    3.2511    2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003    4.6238    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081    6.7530   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    5.9496   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    4.5648   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.2415    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.4397   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.9111    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.7362   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6327    4.9310   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    5.4271    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    5.9114    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    5.0212    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    3.0835    3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    2.4220    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.6747    4.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    3.5908    3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    1.7585    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    3.4187    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    5.3375    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    4.4136   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826    4.8235   -2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8147    1.4067   -4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -1.8673   -5.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543   -3.9615   -6.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -6.9355   -5.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -5.8894   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.6259   -2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -3.3712   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -4.9400   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -5.6369    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -3.4358    3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -2.6698    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -3.3203    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.6633    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -5.2134    4.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -6.7099    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -5.6166    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -5.2446    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -6.9048   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -2.7231   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -1.7836   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.0229   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -1.3900    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 65112  1  0
M  CHG  1  39   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₄₇O₂₃

Average Molecular Weight

919.8088

Monoisotopic Molecular Weight

919.25081281

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42+/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301888)

Food

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Process

Not Available

Role

Not Available

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
logP	1.01	ALOGPS
logP	-0.98	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	378.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	222.36 m³·mol⁻¹	ChemAxon
Polarizability	86.8 Å³	ChemAxon
Number of Rings	7	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
AllCCS	[M+H]+	275.192	32859911
AllCCS	[M+H-H2O]+	275.606	32859911
AllCCS	[M+Na]+	274.626	32859911
AllCCS	[M+NH4]+	274.76	32859911
AllCCS	[M-H]-	263.494	32859911
AllCCS	[M+Na-2H]-	268.51	32859911
AllCCS	[M+HCOO]-	274.042	32859911
DeepCCS	[M+H]+	272.042	30932474
DeepCCS	[M-H]-	270.388	30932474
DeepCCS	[M-2H]-	304.422	30932474
DeepCCS	[M+Na]+	278.199	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside 10V, Positive-QTOF	splash10-00di-0100000009-8ddb46c7563bee1ce5c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside 20V, Positive-QTOF	splash10-0a6r-1300000009-a90680f0fd196fba74e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside 40V, Positive-QTOF	splash10-03dj-5900000122-b88f1874c327e986a571	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside 10V, Negative-QTOF	splash10-014i-1200000009-475b1204d7fbfc8874cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside 20V, Negative-QTOF	splash10-00or-5800000109-ea71948bc1675b73b202	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside 40V, Negative-QTOF	splash10-002f-9510000000-4fb3332603821694a07c	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001577

KNApSAcK ID

Not Available

Chemspider ID

30780061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009771

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

Not Available

Showing metabocard for Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside (HMDB0301888)

MOL for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

3D MOL for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

3D SDF for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

3D-SDF for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

PDB for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

3D PDB for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

SMILES for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

INCHI for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

Structure for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

3D Structure for HMDB0301888 (Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra