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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:06 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029239

Secondary Accession Numbers

HMDB29239

Metabolite Identification

Common Name

p-Coumaroyl vitisin A

Description

p-Coumaroyl vitisin A belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Based on a literature review a small amount of articles have been published on p-Coumaroyl vitisin A.

Structure

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


  Mrv1572004251620192D          

 56 61  0  0  1  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  6  0  0  0
  8 26  1  4  0  0  0
 27 19  1  0  0  0  0
 27 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 16  1  0  0  0  0
 33 19  1  0  0  0  0
 33 32  2  0  0  0  0
 34 24  2  0  0  0  0
 35 31  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 26  2  0  0  0  0
 39 28  2  0  0  0  0
 29 40  1  1  0  0  0
 30 41  1  1  0  0  0
 31 42  1  1  0  0  0
 43 34  1  0  0  0  0
 44 34  1  0  0  0  0
 45  1  1  4  0  0  0
 45 22  2  0  0  0  0
 46  2  1  0  0  0  0
 46 23  1  0  0  0  0
 47 14  1  0  0  0  0
 47 26  1  0  0  0  0
 48 20  1  0  0  0  0
 48 24  1  0  0  0  0
 49 21  1  0  0  0  0
 49 32  1  0  0  0  0
 50 25  1  0  0  0  0
 50 35  1  0  0  0  0
 51 33  1  0  0  0  0
 51 35  1  0  0  0  0
 25 52  1  1  0  0  0
 29 53  1  6  0  0  0
 30 54  1  1  0  0  0
 31 55  1  6  0  0  0
 56 35  1  0  0  0  0
M  CHG  1  45   1
M  END

HMDB0029239
     RDKit          3D
p-Coumaroyl vitisin A
 82 87  0  0  0  0  0  0  0  0999 V2000
   -1.3136    3.1958    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    2.7940    3.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    2.6975    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    1.5523    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.4470    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    0.1755   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    0.2220   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -0.7693   -2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.6237   -3.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -1.7624   -4.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -1.6217   -5.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -3.0377   -4.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -3.1884   -2.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -4.3787   -2.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -4.5633   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -5.7394   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -6.8555   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -5.8980    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -3.4578   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.1981   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.0399   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -1.2545    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.2080    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.8949    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -1.2260    0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8046   -1.6071   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.8638   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5014   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    1.1775   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    1.2380   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    0.6197   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501    1.3158   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    2.6712   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    3.2882   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    2.5714   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134    3.2170   -0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    1.1839   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    0.5739   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -1.2235    1.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1939    0.0246    1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -1.7626    2.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3273   -3.0235    3.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.7856    2.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2020   -1.2117    3.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -2.0371   -2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    2.5670   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    3.9138    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    4.9239   -0.6015 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3553    6.2115   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    3.9714    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    5.0619    2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    3.1815    5.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    4.2210    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    2.4604    3.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    0.6559    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    0.3559   -4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558   -2.4574   -6.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -3.8767   -4.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -7.7903   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -5.4810    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -3.5930    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -0.1595    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -0.1470    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -2.6813   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.5470   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    2.3026   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.4602   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    3.3282   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    4.3842   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    3.4663    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0890    0.6094   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778   -0.5052   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -1.9090    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.0334    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.1002    3.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -3.6446    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -2.8858    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.9387    4.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    2.5114   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    6.3495    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    6.4369    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    6.9962   -0.8514 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  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
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 25 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 20 45  1  0
  5 46  2  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 47 50  1  0
 50 51  2  0
 50  3  1  0
 21  6  2  0
 43 23  1  0
 45  8  1  0
 45 13  2  0
 38 32  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 23 62  1  0
 25 63  1  6
 26 64  1  0
 26 65  1  0
 30 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  1
 42 76  1  0
 43 77  1  6
 44 78  1  0
 46 79  1  0
 49 80  1  0
 49 81  1  0
 49 82  1  0
M  CHG  1  48   1
M  END


  Mrv1572004251620192D          

 56 61  0  0  1  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  6  0  0  0
  8 26  1  4  0  0  0
 27 19  1  0  0  0  0
 27 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 16  1  0  0  0  0
 33 19  1  0  0  0  0
 33 32  2  0  0  0  0
 34 24  2  0  0  0  0
 35 31  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 38 26  2  0  0  0  0
 39 28  2  0  0  0  0
 29 40  1  1  0  0  0
 30 41  1  1  0  0  0
 31 42  1  1  0  0  0
 43 34  1  0  0  0  0
 44 34  1  0  0  0  0
 45  1  1  4  0  0  0
 45 22  2  0  0  0  0
 46  2  1  0  0  0  0
 46 23  1  0  0  0  0
 47 14  1  0  0  0  0
 47 26  1  0  0  0  0
 48 20  1  0  0  0  0
 48 24  1  0  0  0  0
 49 21  1  0  0  0  0
 49 32  1  0  0  0  0
 50 25  1  0  0  0  0
 50 35  1  0  0  0  0
 51 33  1  0  0  0  0
 51 35  1  0  0  0  0
 25 52  1  1  0  0  0
 29 53  1  6  0  0  0
 30 54  1  1  0  0  0
 31 55  1  6  0  0  0
 56 35  1  0  0  0  0
M  CHG  1  45   1
M  END
> <DATABASE_ID>
HMDB0029239

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC([H])(OC2=C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)C2=CC(=[O+]C)C(=O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35,40-42H,14H2,1-2H3,(H3-,36,37,38,43,44)/p+1/t25-,29-,30+,31-,35?/m1/s1

> <INCHI_KEY>
PKWYUQNQUIRDOJ-CJKUAQFFSA-O

> <FORMULA>
C35H31O16

> <MOLECULAR_WEIGHT>
707.616

> <EXACT_MASS>
707.160661338

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.6069814476511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[7-(dihydroxymethylidene)-11-hydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-3-yl]-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene}(methyl)oxidanium

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.0745999999999984

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.1312532807139615

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.842939603956757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491103189729044

> <JCHEM_POLAR_SURFACE_AREA>
265.27

> <JCHEM_REFRACTIVITY>
200.48730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[7-(dihydroxymethylidene)-11-hydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-3-yl]-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene}(methyl)oxidanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029239
     RDKit          3D
p-Coumaroyl vitisin A
 82 87  0  0  0  0  0  0  0  0999 V2000
   -1.3136    3.1958    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    2.7940    3.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    2.6975    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    1.5523    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.4470    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    0.1755   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    0.2220   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -0.7693   -2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.6237   -3.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -1.7624   -4.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -1.6217   -5.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -3.0377   -4.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -3.1884   -2.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -4.3787   -2.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -4.5633   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -5.7394   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -6.8555   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -5.8980    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -3.4578   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.1981   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.0399   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -1.2545    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.2080    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.8949    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -1.2260    0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8046   -1.6071   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.8638   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5014   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    1.1775   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    1.2380   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    0.6197   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501    1.3158   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    2.6712   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    3.2882   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    2.5714   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134    3.2170   -0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    1.1839   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    0.5739   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -1.2235    1.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1939    0.0246    1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -1.7626    2.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3273   -3.0235    3.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.7856    2.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2020   -1.2117    3.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -2.0371   -2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    2.5670   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    3.9138    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    4.9239   -0.6015 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3553    6.2115   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    3.9714    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    5.0619    2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    3.1815    5.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    4.2210    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    2.4604    3.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    0.6559    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    0.3559   -4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558   -2.4574   -6.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -3.8767   -4.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -7.7903   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -5.4810    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -3.5930    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -0.1595    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -0.1470    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -2.6813   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.5470   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    2.3026   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.4602   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    3.3282   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    4.3842   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    3.4663    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0890    0.6094   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778   -0.5052   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -1.9090    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.0334    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.1002    3.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -3.6446    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -2.8858    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.9387    4.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    2.5114   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    6.3495    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    6.4369    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    6.9962   -0.8514 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  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
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 25 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 20 45  1  0
  5 46  2  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 47 50  1  0
 50 51  2  0
 50  3  1  0
 21  6  2  0
 43 23  1  0
 45  8  1  0
 45 13  2  0
 38 32  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 23 62  1  0
 25 63  1  6
 26 64  1  0
 26 65  1  0
 30 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  1
 42 76  1  0
 43 77  1  6
 44 78  1  0
 46 79  1  0
 49 80  1  0
 49 81  1  0
 49 82  1  0
M  CHG  1  48   1
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.534   0.161   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+1
HETATM   46  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.669  -6.160   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
CONECT    1   45                                                            
CONECT    2   46                                                            
CONECT    3    6   15                                                       
CONECT    4    7   15                                                       
CONECT    5    8   15                                                       
CONECT    6    3   17                                                       
CONECT    7    4   17                                                       
CONECT    8    5   26                                                       
CONECT    9   16   22                                                       
CONECT   10   16   23                                                       
CONECT   11   18   20                                                       
CONECT   12   18   21                                                       
CONECT   13   19   24                                                       
CONECT   14   25   47                                                       
CONECT   15    3    4    5                                                  
CONECT   16    9   10   32                                                  
CONECT   17    6    7   36                                                  
CONECT   18   11   12   37                                                  
CONECT   19   13   27   33                                                  
CONECT   20   11   27   48                                                  
CONECT   21   12   27   49                                                  
CONECT   22    9   28   45                                                  
CONECT   23   10   28   46                                                  
CONECT   24   13   34   48                                                  
CONECT   25   14   29   50   52                                             
CONECT   26    8   38   47                                                  
CONECT   27   19   20   21                                                  
CONECT   28   22   23   39                                                  
CONECT   29   25   30   40   53                                             
CONECT   30   29   31   41   54                                             
CONECT   31   30   35   42   55                                             
CONECT   32   16   33   49                                                  
CONECT   33   19   32   51                                                  
CONECT   34   24   43   44                                                  
CONECT   35   31   50   51   56                                             
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   26                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   34                                                            
CONECT   44   34                                                            
CONECT   45    1   22                                                       
CONECT   46    2   23                                                       
CONECT   47   14   26                                                       
CONECT   48   20   24                                                       
CONECT   49   21   32                                                       
CONECT   50   25   35                                                       
CONECT   51   33   35                                                       
CONECT   52   25                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   35                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0029239
HETATM    1  C1  UNL     1      -1.314   3.196   4.067  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.571   2.794   3.583  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.861   2.697   2.204  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.986   1.552   1.571  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.281   1.447   0.160  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.473   0.175  -0.566  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.086   0.222  -1.749  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.345  -0.769  -2.538  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.999  -0.624  -3.760  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.215  -1.762  -4.499  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.875  -1.622  -5.734  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.818  -3.038  -4.089  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.172  -3.188  -2.882  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.768  -4.379  -2.430  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.160  -4.563  -1.303  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.760  -5.739  -0.860  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.002  -6.855  -1.644  1.00  0.00           O  
HETATM   18  O6  UNL     1      -2.117  -5.898   0.340  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.908  -3.458  -0.505  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.281  -2.198  -0.876  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.057  -1.040  -0.108  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.418  -1.254   1.066  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.091  -1.208   1.414  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.328  -1.895   0.393  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.902  -1.226   0.340  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.805  -1.607  -0.778  1.00  0.00           C  
HETATM   27  O9  UNL     1       3.019  -0.864  -0.748  1.00  0.00           O  
HETATM   28  C19 UNL     1       3.063   0.501  -0.834  1.00  0.00           C  
HETATM   29  O10 UNL     1       2.023   1.178  -0.957  1.00  0.00           O  
HETATM   30  C20 UNL     1       4.345   1.238  -0.782  1.00  0.00           C  
HETATM   31  C21 UNL     1       5.476   0.620  -0.662  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.750   1.316  -0.601  1.00  0.00           C  
HETATM   33  C23 UNL     1       6.862   2.671  -0.642  1.00  0.00           C  
HETATM   34  C24 UNL     1       8.085   3.288  -0.565  1.00  0.00           C  
HETATM   35  C25 UNL     1       9.266   2.571  -0.444  1.00  0.00           C  
HETATM   36  O11 UNL     1      10.513   3.217  -0.367  1.00  0.00           O  
HETATM   37  C26 UNL     1       9.162   1.184  -0.402  1.00  0.00           C  
HETATM   38  C27 UNL     1       7.932   0.574  -0.478  1.00  0.00           C  
HETATM   39  C28 UNL     1       1.596  -1.224   1.659  1.00  0.00           C  
HETATM   40  O12 UNL     1       2.194   0.025   1.950  1.00  0.00           O  
HETATM   41  C29 UNL     1       0.841  -1.763   2.815  1.00  0.00           C  
HETATM   42  O13 UNL     1       1.327  -3.024   3.226  1.00  0.00           O  
HETATM   43  C30 UNL     1      -0.652  -1.786   2.680  1.00  0.00           C  
HETATM   44  O14 UNL     1      -1.202  -1.212   3.832  1.00  0.00           O  
HETATM   45  C31 UNL     1      -3.956  -2.037  -2.143  1.00  0.00           C  
HETATM   46  C32 UNL     1      -3.433   2.567  -0.523  1.00  0.00           C  
HETATM   47  C33 UNL     1      -3.311   3.914   0.093  1.00  0.00           C  
HETATM   48  O15 UNL     1      -3.461   4.924  -0.602  1.00  0.00           O1+
HETATM   49  C34 UNL     1      -3.355   6.211  -0.068  1.00  0.00           C  
HETATM   50  C35 UNL     1      -3.015   3.971   1.503  1.00  0.00           C  
HETATM   51  O16 UNL     1      -2.882   5.062   2.162  1.00  0.00           O  
HETATM   52  H1  UNL     1      -1.395   3.181   5.185  1.00  0.00           H  
HETATM   53  H2  UNL     1      -1.106   4.221   3.684  1.00  0.00           H  
HETATM   54  H3  UNL     1      -0.564   2.460   3.777  1.00  0.00           H  
HETATM   55  H4  UNL     1      -2.894   0.656   2.160  1.00  0.00           H  
HETATM   56  H5  UNL     1      -5.287   0.356  -4.045  1.00  0.00           H  
HETATM   57  H6  UNL     1      -6.056  -2.457  -6.310  1.00  0.00           H  
HETATM   58  H7  UNL     1      -5.023  -3.877  -4.716  1.00  0.00           H  
HETATM   59  H8  UNL     1      -2.721  -7.790  -1.423  1.00  0.00           H  
HETATM   60  H9  UNL     1      -2.364  -5.481   1.203  1.00  0.00           H  
HETATM   61  H10 UNL     1      -2.403  -3.593   0.453  1.00  0.00           H  
HETATM   62  H11 UNL     1      -0.708  -0.159   1.268  1.00  0.00           H  
HETATM   63  H12 UNL     1       0.591  -0.147   0.168  1.00  0.00           H  
HETATM   64  H13 UNL     1       2.111  -2.681  -0.588  1.00  0.00           H  
HETATM   65  H14 UNL     1       1.393  -1.547  -1.783  1.00  0.00           H  
HETATM   66  H15 UNL     1       4.312   2.303  -0.848  1.00  0.00           H  
HETATM   67  H16 UNL     1       5.484  -0.460  -0.607  1.00  0.00           H  
HETATM   68  H17 UNL     1       5.996   3.328  -0.740  1.00  0.00           H  
HETATM   69  H18 UNL     1       8.195   4.384  -0.597  1.00  0.00           H  
HETATM   70  H19 UNL     1      10.874   3.466   0.542  1.00  0.00           H  
HETATM   71  H20 UNL     1      10.089   0.609  -0.306  1.00  0.00           H  
HETATM   72  H21 UNL     1       7.878  -0.505  -0.439  1.00  0.00           H  
HETATM   73  H22 UNL     1       2.492  -1.909   1.529  1.00  0.00           H  
HETATM   74  H23 UNL     1       2.285   0.033   2.952  1.00  0.00           H  
HETATM   75  H24 UNL     1       1.097  -1.100   3.703  1.00  0.00           H  
HETATM   76  H25 UNL     1       1.434  -3.645   2.452  1.00  0.00           H  
HETATM   77  H26 UNL     1      -0.929  -2.886   2.667  1.00  0.00           H  
HETATM   78  H27 UNL     1      -1.155  -1.939   4.537  1.00  0.00           H  
HETATM   79  H28 UNL     1      -3.654   2.511  -1.580  1.00  0.00           H  
HETATM   80  H29 UNL     1      -2.347   6.350   0.378  1.00  0.00           H  
HETATM   81  H30 UNL     1      -4.094   6.437   0.733  1.00  0.00           H  
HETATM   82  H31 UNL     1      -3.543   6.996  -0.851  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    4   50
CONECT    4    5   55
CONECT    5    6   46   46
CONECT    6    7   21   21
CONECT    7    8
CONECT    8    9    9   45
CONECT    9   10   56
CONECT   10   11   12   12
CONECT   11   57
CONECT   12   13   58
CONECT   13   14   45   45
CONECT   14   15
CONECT   15   16   16   19
CONECT   16   17   18
CONECT   17   59
CONECT   18   60
CONECT   19   20   20   61
CONECT   20   21   45
CONECT   21   22
CONECT   22   23
CONECT   23   24   43   62
CONECT   24   25
CONECT   25   26   39   63
CONECT   26   27   64   65
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31   66
CONECT   31   32   67
CONECT   32   33   33   38
CONECT   33   34   68
CONECT   34   35   35   69
CONECT   35   36   37
CONECT   36   70
CONECT   37   38   38   71
CONECT   38   72
CONECT   39   40   41   73
CONECT   40   74
CONECT   41   42   43   75
CONECT   42   76
CONECT   43   44   77
CONECT   44   78
CONECT   46   47   79
CONECT   47   48   48   50
CONECT   48   49
CONECT   49   80   81   82
CONECT   50   51   51
END

HMDB0029239
     RDKit          3D
p-Coumaroyl vitisin A
 82 87  0  0  0  0  0  0  0  0999 V2000
   -1.3136    3.1958    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    2.7940    3.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    2.6975    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    1.5523    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.4470    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    0.1755   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    0.2220   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451   -0.7693   -2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.6237   -3.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -1.7624   -4.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751   -1.6217   -5.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -3.0377   -4.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -3.1884   -2.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -4.3787   -2.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -4.5633   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -5.7394   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -6.8555   -1.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -5.8980    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -3.4578   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.1981   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.0399   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -1.2545    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.2080    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.8949    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -1.2260    0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8046   -1.6071   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.8638   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.5014   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    1.1775   -0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    1.2380   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    0.6197   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501    1.3158   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    2.6712   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    3.2882   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    2.5714   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5134    3.2170   -0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    1.1839   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    0.5739   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -1.2235    1.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1939    0.0246    1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -1.7626    2.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3273   -3.0235    3.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.7856    2.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2020   -1.2117    3.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -2.0371   -2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    2.5670   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    3.9138    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    4.9239   -0.6015 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.3553    6.2115   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    3.9714    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    5.0619    2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    3.1815    5.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    4.2210    3.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    2.4604    3.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    0.6559    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    0.3559   -4.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558   -2.4574   -6.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -3.8767   -4.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -7.7903   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -5.4810    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -3.5930    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -0.1595    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -0.1470    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -2.6813   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.5470   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    2.3026   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.4602   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    3.3282   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    4.3842   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    3.4663    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0890    0.6094   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778   -0.5052   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -1.9090    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.0334    2.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.1002    3.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -3.6446    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -2.8858    2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.9387    4.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    2.5114   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    6.3495    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    6.4369    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    6.9962   -0.8514 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  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
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 25 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 20 45  1  0
  5 46  2  0
 46 47  1  0
 47 48  2  3
 48 49  1  0
 47 50  1  0
 50 51  2  0
 50  3  1  0
 21  6  2  0
 43 23  1  0
 45  8  1  0
 45 13  2  0
 38 32  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 23 62  1  0
 25 63  1  6
 26 64  1  0
 26 65  1  0
 30 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  6
 40 74  1  0
 41 75  1  1
 42 76  1  0
 43 77  1  6
 44 78  1  0
 46 79  1  0
 49 80  1  0
 49 81  1  0
 49 82  1  0
M  CHG  1  48   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₃₁O₁₆

Average Molecular Weight

707.616

Monoisotopic Molecular Weight

707.160661338

IUPAC Name

{3-[7-(dihydroxymethylidene)-11-hydroxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-3-yl]-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene}(methyl)oxidanium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC([H])(OC2=C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)C2=CC(=[O+]C)C(=O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35,40-42H,14H2,1-2H3,(H3-,36,37,38,43,44)/p+1/t25-,29-,30+,31-,35?/m1/s1

InChI Key

PKWYUQNQUIRDOJ-CJKUAQFFSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
O-benzoquinone
Quinone
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Oxacycle
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.028 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.07	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	265.27 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.49 m³·mol⁻¹	ChemAxon
Polarizability	67.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	246.625	30932474
DeepCCS	[M-H]-	244.639	30932474
DeepCCS	[M-2H]-	278.561	30932474
DeepCCS	[M+Na]+	252.807	30932474
AllCCS	[M+H]+	253.1	32859911
AllCCS	[M+H-H2O]+	252.4	32859911
AllCCS	[M+NH4]+	253.7	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	245.4	32859911
AllCCS	[M+Na-2H]-	248.4	32859911
AllCCS	[M+HCOO]-	251.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.3 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1172 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.18 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	111.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2116.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	155.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	83.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	446.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	429.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	509.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	845.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	487.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1517.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	338.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	253.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	75.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Coumaroyl vitisin A	[H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC([H])(OC2=C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)C2=CC(=[O+]C)C(=O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	9007.8	Standard polar	33892256
p-Coumaroyl vitisin A	[H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC([H])(OC2=C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)C2=CC(=[O+]C)C(=O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	5523.5	Standard non polar	33892256
p-Coumaroyl vitisin A	[H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC([H])(OC2=C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)C2=CC(=[O+]C)C(=O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O	6643.9	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 - p-Coumaroyl vitisin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-8393025000-d3ec9bfaa9b9f89281fc	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Coumaroyl vitisin A GC-MS (TBDMS_1_2) - 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 - p-Coumaroyl vitisin A 10V, Positive-QTOF	splash10-0a4i-0000000900-b140eb96d70f6f9d0fa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 20V, Positive-QTOF	splash10-0gb9-0100001900-eaaeda55d5343870f49f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 40V, Positive-QTOF	splash10-0a4l-0901014100-7fadc279fc4a72425ffb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 10V, Negative-QTOF	splash10-0a4i-0000000900-8068d42e7d6764a3c60e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 20V, Negative-QTOF	splash10-0aor-2000000900-84f479f8e430c97e7df9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 40V, Negative-QTOF	splash10-004l-7920103000-68a62f746f5527faa8fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 10V, Positive-QTOF	splash10-0k92-0409503600-4e074e9df4a6e0ed8f6c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 20V, Positive-QTOF	splash10-0f6t-0109100000-10c59d029b120640fcf3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Coumaroyl vitisin A 40V, Positive-QTOF	splash10-014j-0901000000-c5d91861d0a8912561a0	2021-09-23	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

FDB000048

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

Not Available

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for p-Coumaroyl vitisin A (HMDB0029239)

MOL for HMDB0029239 (p-Coumaroyl vitisin A)

3D MOL for HMDB0029239 (p-Coumaroyl vitisin A)

3D SDF for HMDB0029239 (p-Coumaroyl vitisin A)

3D-SDF for HMDB0029239 (p-Coumaroyl vitisin A)

PDB for HMDB0029239 (p-Coumaroyl vitisin A)

3D PDB for HMDB0029239 (p-Coumaroyl vitisin A)

SMILES for HMDB0029239 (p-Coumaroyl vitisin A)

INCHI for HMDB0029239 (p-Coumaroyl vitisin A)

Structure for HMDB0029239 (p-Coumaroyl vitisin A)

3D Structure for HMDB0029239 (p-Coumaroyl vitisin A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra