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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:56 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031974

Secondary Accession Numbers

HMDB31974

Metabolite Identification

Common Name

Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol

Description

Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol.

Structure

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


  Mrv0541 05061306162D          

 55 61  0  0  0  0            999 V2000
   -3.8423    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    4.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -1.8321    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    2.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -3.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -3.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    3.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    4.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    4.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    5.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    5.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    7.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    6.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    6.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    7.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 45  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  2  0  0  0  0
M  CHG  1  15   1
M  END

HMDB0031974
     RDKit          3D
Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol
 90 96  0  0  0  0  0  0  0  0999 V2000
   -3.6900   -6.5705    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -6.3990   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -5.1914   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -3.9731   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -2.7439   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -1.5647    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -1.7376    1.2418 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4247   -0.8056    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -1.1495    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -0.1198    4.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.3989    5.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    1.1709    3.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.4632    2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.4689    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.7142    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.3343   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.0220   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.1164   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.8233   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.5558   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    1.8242   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    1.4634    0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    2.4068    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.6157    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.0674    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    0.8152    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    0.3782    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5208    1.2496    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    0.8046    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109   -0.5411    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4225   -0.9897    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0424   -1.6510   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.4624   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.8307   -2.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7917   -0.2410   -3.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    2.0944    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    3.0899    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    4.4597    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    4.8776   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    6.1984   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    7.1234    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    8.4486    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    6.7406    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    5.4166    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6122    1.5183    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 43 81  1  0
 44 82  1  0
 46 83  1  0
 47 84  1  0
 48 85  1  0
 50 86  1  0
 53 87  1  0
 53 88  1  0
 53 89  1  0
 55 90  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061306162D          

 55 61  0  0  0  0            999 V2000
   -3.8423    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    4.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4005   -1.8321    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    2.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -3.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -3.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    3.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    4.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    4.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    5.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    5.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    7.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    6.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    6.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    7.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 45  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  2  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
HMDB0031974

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C1=CC=C(O)C=C1)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C40H34O15/c1-49-29-13-21(14-30(50-2)34(29)45)38-39(25-17-26(20-6-10-23(42)11-7-20)52-27-15-24(43)16-28(53-38)33(25)27)55-40-37(48)36(47)35(46)31(54-40)18-51-32(44)12-5-19-3-8-22(41)9-4-19/h3-17,31,35-37,40,46-48H,18H2,1-2H3,(H3-,41,42,43,44,45)/p+1

> <INCHI_KEY>
DTVIIDYYHWSEEN-UHFFFAOYSA-O

> <FORMULA>
C40H35O15

> <MOLECULAR_WEIGHT>
755.6969

> <EXACT_MASS>
755.19759545

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
75.91333770918244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.686399999999996

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.806552963074531

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7219944102122198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110359166575

> <JCHEM_POLAR_SURFACE_AREA>
227.19999999999996

> <JCHEM_REFRACTIVITY>
204.30059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031974
     RDKit          3D
Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol
 90 96  0  0  0  0  0  0  0  0999 V2000
   -3.6900   -6.5705    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -6.3990   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -5.1914   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -3.9731   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -2.7439   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -1.5647    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -1.7376    1.2418 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4247   -0.8056    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -1.1495    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -0.1198    4.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.3989    5.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    1.1709    3.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.4632    2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.4689    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.7142    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.3343   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.0220   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.1164   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.8233   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.5558   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    1.8242   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    1.4634    0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    2.4068    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.6157    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.0674    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    0.8152    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    0.3782    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5208    1.2496    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    0.8046    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109   -0.5411    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4225   -0.9897    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -1.4411    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219   -0.9724    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.3624   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -1.6510   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.4624   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.8307   -2.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.1572   -2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.2410   -3.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    2.0944    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    3.0899    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    4.4597    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    4.8776   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    6.1984   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    7.1234    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    8.4486    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    6.7406    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    5.4166    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    2.7451    2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -2.7768   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -3.9656   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -4.0594   -4.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -2.9882   -4.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -5.1670   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -6.3718   -2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -6.5129    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -5.8582    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -7.6428    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -4.0012    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -2.1711    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -1.3333    5.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    2.0094    4.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.0792   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0557    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    2.3370    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    2.4596   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4847    2.8411    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.0147    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    2.3237    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6122    1.5183    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6362   -1.9726    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -2.5095    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204   -1.6895    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.0020   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -2.2096   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.0639   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -1.9723   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    1.2650   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.5387   -4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    2.3157   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    4.1636   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    6.4836   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    9.0250    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    7.4898    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    5.1167    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -1.8505   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -3.2260   -5.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -2.0944   -4.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -2.7356   -4.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -7.2627   -2.2235 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 20 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 15 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 41 49  1  0
  5 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  2  0
 54 55  1  0
 54  3  1  0
 16  6  1  0
 38 18  1  0
 48 42  1  0
 14  8  1  0
 33 27  1  0
 49 13  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
 18 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 43 81  1  0
 44 82  1  0
 46 83  1  0
 47 84  1  0
 48 85  1  0
 50 86  1  0
 53 87  1  0
 53 88  1  0
 53 89  1  0
 55 90  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -7.172   5.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.142   4.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.811   3.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.481   4.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.443   5.856   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.808   6.633   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.808   8.173   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.811   1.977   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.142   1.205   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.142  -0.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.811  -1.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.481  -0.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.481   1.205   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.811  -2.647   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.481  -3.420   0.000  0.00  0.00           O+1
HETATM   16  C   UNK     0      -3.146  -2.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.146  -1.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.474  -1.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.474  -2.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.142  -3.420   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.640  -0.787   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.164   0.678   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.195   1.822   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.719   3.287   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.213   3.607   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.818   2.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.342   0.998   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.750   4.431   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.274   5.895   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.372  -0.146   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.324   2.783   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.263   5.072   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.812  -3.417   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.479  -2.646   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.855  -3.415   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.856  -4.955   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.477  -5.726   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.811  -4.957   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.190  -5.725   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.809  -3.420   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.188  -2.645   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.522  -3.414   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.477  -7.266   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.810  -8.037   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.305   7.040   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.811   6.719   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.829   8.505   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.323   8.825   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.847  10.290   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.659  10.610   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.135  12.075   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.104  13.219   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.402  12.899   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.878  11.434   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.580  14.684   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13   17                                                  
CONECT   13    8   12                                                       
CONECT   14   11   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   12   16   21                                                  
CONECT   18   10   19                                                       
CONECT   19   18   20   40                                                  
CONECT   20   14   19                                                       
CONECT   21   17   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   22   26   30                                                  
CONECT   28   24   29                                                       
CONECT   29   28   45                                                       
CONECT   30   27                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   16   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38   43                                                  
CONECT   38   33   37                                                       
CONECT   39   36                                                            
CONECT   40   19                                                            
CONECT   41   35   42                                                       
CONECT   42   41                                                            
CONECT   43   37   44                                                       
CONECT   44   43                                                            
CONECT   45   29   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   49   53                                                       
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0031974
HETATM    1  C1  UNL     1      -3.690  -6.571   1.321  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.324  -6.399  -0.019  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.135  -5.191  -0.644  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.280  -3.973  -0.037  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.086  -2.744  -0.676  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.353  -1.565   0.123  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.095  -1.738   1.242  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -4.425  -0.806   2.058  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.198  -1.149   3.174  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.533  -0.120   4.025  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.295  -0.399   5.144  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.136   1.171   3.801  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.366   1.463   2.676  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.008   0.469   1.801  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.243   0.714   0.671  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.898  -0.334  -0.200  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.143  -0.022  -1.270  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.742  -0.116  -1.337  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.156   0.823  -0.449  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.170   0.556  -0.239  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.995   1.824  -0.046  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.349   1.463   0.159  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.336   2.407   0.375  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.999   3.616   0.388  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.755   2.067   0.590  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.113   0.815   0.575  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.481   0.378   0.776  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.521   1.250   1.007  1.00  0.00           C  
HETATM   29  C22 UNL     1       9.826   0.805   1.193  1.00  0.00           C  
HETATM   30  C23 UNL     1      10.111  -0.541   1.149  1.00  0.00           C  
HETATM   31  O8  UNL     1      11.423  -0.990   1.335  1.00  0.00           O  
HETATM   32  C24 UNL     1       9.093  -1.441   0.920  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.822  -0.972   0.741  1.00  0.00           C  
HETATM   34  C26 UNL     1       1.851  -0.362  -1.177  1.00  0.00           C  
HETATM   35  O9  UNL     1       2.042  -1.651  -0.611  1.00  0.00           O  
HETATM   36  C27 UNL     1       1.298  -0.462  -2.559  1.00  0.00           C  
HETATM   37  O10 UNL     1       1.110  -1.831  -2.862  1.00  0.00           O  
HETATM   38  C28 UNL     1      -0.110   0.157  -2.655  1.00  0.00           C  
HETATM   39  O11 UNL     1      -0.792  -0.241  -3.767  1.00  0.00           O  
HETATM   40  C29 UNL     1      -2.845   2.094   0.458  1.00  0.00           C  
HETATM   41  C30 UNL     1      -3.171   3.090   1.278  1.00  0.00           C  
HETATM   42  C31 UNL     1      -2.762   4.460   1.046  1.00  0.00           C  
HETATM   43  C32 UNL     1      -2.025   4.878  -0.020  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.655   6.198  -0.200  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.044   7.123   0.729  1.00  0.00           C  
HETATM   46  O12 UNL     1      -1.679   8.449   0.559  1.00  0.00           O  
HETATM   47  C35 UNL     1      -2.803   6.741   1.842  1.00  0.00           C  
HETATM   48  C36 UNL     1      -3.153   5.417   1.988  1.00  0.00           C  
HETATM   49  O13 UNL     1      -3.943   2.745   2.398  1.00  0.00           O  
HETATM   50  C37 UNL     1      -2.730  -2.777  -1.993  1.00  0.00           C  
HETATM   51  C38 UNL     1      -2.570  -3.966  -2.654  1.00  0.00           C  
HETATM   52  O14 UNL     1      -2.208  -4.059  -4.014  1.00  0.00           O  
HETATM   53  C39 UNL     1      -1.977  -2.988  -4.863  1.00  0.00           C  
HETATM   54  C40 UNL     1      -2.776  -5.167  -1.967  1.00  0.00           C  
HETATM   55  O15 UNL     1      -2.606  -6.372  -2.661  1.00  0.00           O  
HETATM   56  H1  UNL     1      -4.811  -6.513   1.365  1.00  0.00           H  
HETATM   57  H2  UNL     1      -3.232  -5.858   2.009  1.00  0.00           H  
HETATM   58  H3  UNL     1      -3.463  -7.643   1.579  1.00  0.00           H  
HETATM   59  H4  UNL     1      -3.567  -4.001   1.026  1.00  0.00           H  
HETATM   60  H5  UNL     1      -5.512  -2.171   3.351  1.00  0.00           H  
HETATM   61  H6  UNL     1      -6.613  -1.333   5.356  1.00  0.00           H  
HETATM   62  H7  UNL     1      -5.376   2.009   4.444  1.00  0.00           H  
HETATM   63  H8  UNL     1      -0.386  -1.079  -0.921  1.00  0.00           H  
HETATM   64  H9  UNL     1       1.216   0.056   0.781  1.00  0.00           H  
HETATM   65  H10 UNL     1       1.635   2.337   0.875  1.00  0.00           H  
HETATM   66  H11 UNL     1       1.838   2.460  -0.917  1.00  0.00           H  
HETATM   67  H12 UNL     1       6.485   2.841   0.756  1.00  0.00           H  
HETATM   68  H13 UNL     1       5.375   0.015   0.406  1.00  0.00           H  
HETATM   69  H14 UNL     1       8.362   2.324   1.053  1.00  0.00           H  
HETATM   70  H15 UNL     1      10.612   1.518   1.372  1.00  0.00           H  
HETATM   71  H16 UNL     1      11.636  -1.973   1.304  1.00  0.00           H  
HETATM   72  H17 UNL     1       9.324  -2.510   0.885  1.00  0.00           H  
HETATM   73  H18 UNL     1       7.020  -1.690   0.561  1.00  0.00           H  
HETATM   74  H19 UNL     1       2.916   0.002  -1.307  1.00  0.00           H  
HETATM   75  H20 UNL     1       2.452  -2.210  -1.327  1.00  0.00           H  
HETATM   76  H21 UNL     1       1.944  -0.064  -3.345  1.00  0.00           H  
HETATM   77  H22 UNL     1       1.152  -1.972  -3.858  1.00  0.00           H  
HETATM   78  H23 UNL     1       0.125   1.265  -2.777  1.00  0.00           H  
HETATM   79  H24 UNL     1      -1.160   0.539  -4.277  1.00  0.00           H  
HETATM   80  H25 UNL     1      -2.283   2.316  -0.413  1.00  0.00           H  
HETATM   81  H26 UNL     1      -1.705   4.164  -0.770  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.079   6.484  -1.049  1.00  0.00           H  
HETATM   83  H28 UNL     1      -2.337   9.025   0.029  1.00  0.00           H  
HETATM   84  H29 UNL     1      -3.094   7.490   2.556  1.00  0.00           H  
HETATM   85  H30 UNL     1      -3.742   5.117   2.850  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.592  -1.850  -2.537  1.00  0.00           H  
HETATM   87  H32 UNL     1      -2.239  -3.226  -5.935  1.00  0.00           H  
HETATM   88  H33 UNL     1      -2.604  -2.094  -4.632  1.00  0.00           H  
HETATM   89  H34 UNL     1      -0.897  -2.736  -4.895  1.00  0.00           H  
HETATM   90  H35 UNL     1      -2.739  -7.263  -2.223  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   50   50
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   60
CONECT   10   11   12   12
CONECT   11   61
CONECT   12   13   62
CONECT   13   14   14   49
CONECT   14   15
CONECT   15   16   16   40
CONECT   16   17
CONECT   17   18
CONECT   18   19   38   63
CONECT   19   20
CONECT   20   21   34   64
CONECT   21   22   65   66
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   67
CONECT   26   27   68
CONECT   27   28   28   33
CONECT   28   29   69
CONECT   29   30   30   70
CONECT   30   31   32
CONECT   31   71
CONECT   32   33   33   72
CONECT   33   73
CONECT   34   35   36   74
CONECT   35   75
CONECT   36   37   38   76
CONECT   37   77
CONECT   38   39   78
CONECT   39   79
CONECT   40   41   41   80
CONECT   41   42   49
CONECT   42   43   43   48
CONECT   43   44   81
CONECT   44   45   45   82
CONECT   45   46   47
CONECT   46   83
CONECT   47   48   48   84
CONECT   48   85
CONECT   50   51   86
CONECT   51   52   54   54
CONECT   52   53
CONECT   53   87   88   89
CONECT   54   55
CONECT   55   90
END

HMDB0031974
     RDKit          3D
Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol
 90 96  0  0  0  0  0  0  0  0999 V2000
   -3.6900   -6.5705    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -6.3990   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -5.1914   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -3.9731   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -2.7439   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -1.5647    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -1.7376    1.2418 O   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4247   -0.8056    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -1.1495    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -0.1198    4.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.3989    5.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    1.1709    3.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.4632    2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    0.4689    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.7142    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.3343   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.0220   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.1164   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    0.8233   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.5558   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    1.8242   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    1.4634    0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    2.4068    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    3.6157    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.0674    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    0.8152    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    0.3782    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5208    1.2496    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    0.8046    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1109   -0.5411    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4225   -0.9897    1.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -1.4411    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219   -0.9724    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.3624   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -1.6510   -0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.4624   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -1.8307   -2.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.1572   -2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.2410   -3.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    2.0944    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    3.0899    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    4.4597    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    4.8776   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    6.1984   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    7.1234    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    8.4486    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    6.7406    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    5.4166    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    2.7451    2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -2.7768   -1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -3.9656   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -4.0594   -4.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -2.9882   -4.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756   -5.1670   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -6.3718   -2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -6.5129    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -5.8582    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -7.6428    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -4.0012    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -2.1711    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -1.3333    5.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    2.0094    4.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.0792   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0557    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    2.3370    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    2.4596   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4847    2.8411    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.0147    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    2.3237    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6122    1.5183    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6362   -1.9726    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -2.5095    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204   -1.6895    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.0020   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -2.2096   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.0639   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -1.9723   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    1.2650   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    0.5387   -4.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    2.3157   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    4.1636   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    6.4836   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    9.0250    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    7.4898    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    5.1167    2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -1.8505   -2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -3.2260   -5.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -2.0944   -4.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -2.7356   -4.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -7.2627   -2.2235 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 20 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 15 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 41 49  1  0
  5 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  2  0
 54 55  1  0
 54  3  1  0
 16  6  1  0
 38 18  1  0
 48 42  1  0
 14  8  1  0
 33 27  1  0
 49 13  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
 18 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 43 81  1  0
 44 82  1  0
 46 83  1  0
 47 84  1  0
 48 85  1  0
 50 86  1  0
 53 87  1  0
 53 88  1  0
 53 89  1  0
 55 90  1  0
M  CHG  1   7   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Glucosyloxy-8-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-hydroxyphenyl)pyrano[4,3,2-de]-1-benzopyrylium(1+)	HMDB
6'''-O-(4-hydroxy-e-cinnamoyl)	HMDB

Chemical Formula

C₄₀H₃₅O₁₅

Average Molecular Weight

755.6969

Monoisotopic Molecular Weight

755.19759545

IUPAC Name

11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

CAS Registry Number

175616-41-8

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C1=CC=C(O)C=C1)=CC(O)=C2

InChI Identifier

InChI=1S/C40H34O15/c1-49-29-13-21(14-30(50-2)34(29)45)38-39(25-17-26(20-6-10-23(42)11-7-20)52-27-15-24(43)16-28(53-38)33(25)27)55-40-37(48)36(47)35(46)31(54-40)18-51-32(44)12-5-19-3-8-22(41)9-4-19/h3-17,31,35-37,40,46-48H,18H2,1-2H3,(H3-,41,42,43,44,45)/p+1

InChI Key

DTVIIDYYHWSEEN-UHFFFAOYSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031974)

Cellular substructure

Membrane (HMDB: HMDB0031974)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031974)

Source

Endogenous

Endogenous (HMDB: HMDB0031974)

Plant

Plant (HMDB: HMDB0031974)

Exogenous

Food

Food (HMDB: HMDB0031974)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

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
Water Solubility	0.0074 g/L	ALOGPS
logP	4.66	ALOGPS
logP	4.69	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	227.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	204.3 m³·mol⁻¹	ChemAxon
Polarizability	75.91 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
DeepCCS	[M+H]+	265.942	30932474
DeepCCS	[M-H]-	264.046	30932474
DeepCCS	[M-2H]-	298.067	30932474
DeepCCS	[M+Na]+	272.087	30932474
AllCCS	[M+H]+	266.8	32859911
AllCCS	[M+H-H2O]+	266.3	32859911
AllCCS	[M+NH4]+	267.3	32859911
AllCCS	[M+Na]+	267.4	32859911
AllCCS	[M-H]-	253.8	32859911
AllCCS	[M+Na-2H]-	257.1	32859911
AllCCS	[M+HCOO]-	260.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C1=CC=C(O)C=C1)=CC(O)=C2	9535.1	Standard polar	33892256
Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C1=CC=C(O)C=C1)=CC(O)=C2	6070.0	Standard non polar	33892256
Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol	COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C1=CC=C(O)C=C1)=CC(O)=C2	7345.6	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 - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9482060500-d7e85189e75081a2a374	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol GC-MS (TMS_2_17) - 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 - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 10V, Positive-QTOF	splash10-0a4i-0000000900-1748a5c9dffcdf238c42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 20V, Positive-QTOF	splash10-0pi0-0020000900-fc73818e36068905c9fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 40V, Positive-QTOF	splash10-00di-0920204400-68fc4db48fb93f8904a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 10V, Negative-QTOF	splash10-0udi-0000000900-d2ce712e43a14fef48e1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 20V, Negative-QTOF	splash10-0udi-1000001900-3babfc8984b9c7b088b6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 40V, Negative-QTOF	splash10-0aou-9300401500-01d5b84d4caa23214cb1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 10V, Positive-QTOF	splash10-0002-0300900200-58f4c715a5916f76cff7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 20V, Positive-QTOF	splash10-0002-0000900000-4ac57cbabedb3338070b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol 40V, Positive-QTOF	splash10-014i-1900510100-459fe68ecd26aa2c8751	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751232

PDB ID

Not Available

ChEBI ID

169425

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol → 11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol → {4-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-({[(2E)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene}oxidanium	details
Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol → [4-(3-{[6-({3-[3,5-dimethoxy-4-(sulfooxy)phenyl]-11-hydroxy-7-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxoprop-1-en-1-yl)phenyl]oxidanium	details

Showing metabocard for Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol (HMDB0031974)

MOL for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

3D MOL for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

3D SDF for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

3D-SDF for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

PDB for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

3D PDB for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

SMILES for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

INCHI for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

Structure for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

3D Structure for HMDB0031974 (Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions