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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:44:33 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039327

Secondary Accession Numbers

HMDB39327

Metabolite Identification

Common Name

3-(4-Hydroxybenzoyl)epicatechin

Description

3-(4-Hydroxybenzoyl)epicatechin belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. 3-(4-Hydroxybenzoyl)epicatechin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 3-(4-hydroxybenzoyl)epicatechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Hydroxybenzoyl)epicatechin.

Structure

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


  Mrv0541 10221201482D          

 30 33  0  0  0  0            999 V2000
   -3.0054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8620   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6500    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
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
  9 30  1  6  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0039327
     RDKit          3D
3-(4-Hydroxybenzoyl)epicatechin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.8832   -2.4142   -1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.8448   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.4836   -0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.3182   -1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5403    1.2281   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    2.5923   -2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    3.3533   -2.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.8527   -4.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    4.6355   -2.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    5.1573   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4453   -0.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    4.3871   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    3.1015   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.3060   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.9942   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7940    0.2371    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.3213    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -0.3779    2.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -1.2001    3.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.8891    4.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -1.3017    2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -2.1316    2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.6065    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.6557   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.0717    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -2.8102    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -4.1701    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -4.9016    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -4.7808    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -4.0239   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.4098   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    0.7860   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.3152   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    3.4439   -4.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    5.2826   -3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    6.5448   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    4.7275    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    1.0711   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    0.9669    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -0.2727    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.8038    5.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -2.2621    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -0.6914    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.9937    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.3464    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -5.2147    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -5.8520    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -4.5576   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 15  4  1  0
 23 16  1  0
 30 24  1  0
 13  6  1  0
  4 31  1  6
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  6
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END


  Mrv0541 10221201482D          

 30 33  0  0  0  0            999 V2000
   -3.0054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8620   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6500    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
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
  9 30  1  6  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039327

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1

> <INCHI_KEY>
HRNWMQFQEGGZKA-NHCUHLMSSA-N

> <FORMULA>
C22H18O8

> <MOLECULAR_WEIGHT>
410.3735

> <EXACT_MASS>
410.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.119525715525754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.986841542333332

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.958675176675186

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.334283943106978

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918938433180458

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
105.80260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039327
     RDKit          3D
3-(4-Hydroxybenzoyl)epicatechin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.8832   -2.4142   -1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.8448   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.4836   -0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.3182   -1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5403    1.2281   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    2.5923   -2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    3.3533   -2.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.8527   -4.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    4.6355   -2.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    5.1573   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4453   -0.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    4.3871   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    3.1015   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.3060   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.9942   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7940    0.2371    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.3213    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -0.3779    2.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -1.2001    3.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.8891    4.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -1.3017    2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -2.1316    2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.6065    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.6557   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.0717    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -2.8102    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -4.1701    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -4.9016    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -4.7808    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -4.0239   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.4098   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    0.7860   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.3152   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    3.4439   -4.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    5.2826   -3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    6.5448   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    4.7275    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    1.0711   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    0.9669    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -0.2727    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.8038    5.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -2.2621    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -0.6914    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.9937    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.3464    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -5.2147    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -5.8520    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -4.5576   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 15  4  1  0
 23 16  1  0
 30 24  1  0
 13  6  1  0
  4 31  1  6
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  6
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 22-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-12         0                                  
HETATM    1  C   UNK     0      -5.610   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.944  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.944  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.610  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.276  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.276  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.943   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.943  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.609  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.609  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.275   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.058   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.275   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.058  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.392   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.392   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.726   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.277   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.610  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.058   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.058  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.275  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.275  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.058  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.392  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.392  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.058 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.058  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.392  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.275  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19    4                                                            
CONECT   20   12                                                            
CONECT   21   22   26   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   21   25                                                       
CONECT   27   24                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30    9   28                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0039327
HETATM    1  O1  UNL     1      -0.883  -2.414  -1.587  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.057  -1.845  -0.938  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.013  -0.484  -0.855  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.033   0.318  -1.427  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.540   1.228  -2.503  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.219   2.592  -2.061  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.568   3.353  -2.927  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.017   2.853  -4.130  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.887   4.635  -2.543  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.446   5.157  -1.339  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.750   6.445  -0.923  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.334   4.387  -0.493  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.654   3.102  -0.878  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.420   2.306  -0.075  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.840   0.994  -0.355  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.794   0.237   0.927  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.721   0.321   1.801  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.677  -0.378   2.986  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.702  -1.200   3.364  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.640  -1.889   4.550  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.781  -1.302   2.515  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.824  -2.132   2.890  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.835  -0.606   1.327  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.109  -2.656  -0.349  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.134  -2.072   0.356  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.157  -2.810   0.934  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.135  -4.170   0.792  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.180  -4.902   1.386  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.134  -4.781   0.101  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.107  -4.024  -0.478  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.712  -0.410  -1.925  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.395   0.786  -2.908  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.239   1.315  -3.362  1.00  0.00           H  
HETATM   34  H4  UNL     1       1.583   3.444  -4.720  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.492   5.283  -3.162  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.614   6.545  -0.371  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.711   4.727   0.456  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.926   1.071  -0.620  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.098   0.967   1.515  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.185  -0.273   3.625  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.850  -1.804   5.155  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.658  -2.262   2.318  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.677  -0.691   0.672  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.127  -0.994   0.453  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.962  -2.346   1.488  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.060  -5.215   2.324  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.141  -5.852   0.005  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.342  -4.558  -1.012  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4
CONECT    4    5   15   31
CONECT    5    6   32   33
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   34
CONECT    9   10   10   35
CONECT   10   11   12
CONECT   11   36
CONECT   12   13   13   37
CONECT   13   14
CONECT   14   15
CONECT   15   16   38
CONECT   16   17   17   23
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   21
CONECT   20   41
CONECT   21   22   23   23
CONECT   22   42
CONECT   23   43
CONECT   24   25   25   30
CONECT   25   26   44
CONECT   26   27   27   45
CONECT   27   28   29
CONECT   28   46
CONECT   29   30   30   47
CONECT   30   48
END

HMDB0039327
     RDKit          3D
3-(4-Hydroxybenzoyl)epicatechin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.8832   -2.4142   -1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.8448   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.4836   -0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    0.3182   -1.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5403    1.2281   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    2.5923   -2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    3.3533   -2.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.8527   -4.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    4.6355   -2.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    5.1573   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4453   -0.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    4.3871   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    3.1015   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.3060   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.9942   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7940    0.2371    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.3213    1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -0.3779    2.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -1.2001    3.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.8891    4.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -1.3017    2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -2.1316    2.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.6065    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.6557   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.0717    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -2.8102    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -4.1701    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -4.9016    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -4.7808    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -4.0239   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.4098   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    0.7860   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.3152   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    3.4439   -4.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    5.2826   -3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    6.5448   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    4.7275    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    1.0711   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    0.9669    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -0.2727    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.8038    5.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -2.2621    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -0.6914    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.9937    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.3464    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -5.2147    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -5.8520    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -4.5576   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 15  4  1  0
 23 16  1  0
 30 24  1  0
 13  6  1  0
  4 31  1  6
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  6
 17 39  1  0
 18 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epicatechin 3-O-P-hydroxybenzoate	HMDB
Epicatechin 3-O-p-hydroxybenzoic acid	Generator
Epicatechin 3-p-hydroxybenzoic acid	Generator

Chemical Formula

C₂₂H₁₈O₈

Average Molecular Weight

410.3735

Monoisotopic Molecular Weight

410.100167552

IUPAC Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate

Traditional Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate

CAS Registry Number

108907-45-5

SMILES

OC1=CC=C(C=C1)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O

InChI Identifier

InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1

InChI Key

HRNWMQFQEGGZKA-NHCUHLMSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Benzoic acid or derivatives
Benzoyl
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020106 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039327)

Cellular substructure

Membrane (HMDB: HMDB0039327)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039327)

Source

Endogenous

Plant

Plant (HMDB: HMDB0039327)

Exogenous

Food

Food (HMDB: HMDB0039327)

Not Available

Nutrient (HMDB: HMDB0039327)

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	0.018 g/L	ALOGPS
logP	2.84	ALOGPS
logP	3.99	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.8 m³·mol⁻¹	ChemAxon
Polarizability	40.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.929	31661259
DarkChem	[M-H]-	198.414	31661259
DeepCCS	[M+H]+	190.401	30932474
DeepCCS	[M-H]-	188.006	30932474
DeepCCS	[M-2H]-	220.961	30932474
DeepCCS	[M+Na]+	196.314	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.5	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	193.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxybenzoyl)epicatechin	OC1=CC=C(C=C1)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	5672.7	Standard polar	33892256
3-(4-Hydroxybenzoyl)epicatechin	OC1=CC=C(C=C1)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	4068.2	Standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin	OC1=CC=C(C=C1)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	4303.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxybenzoyl)epicatechin,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1	4127.9	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TMS,isomer #2	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)=CC=C1O	4115.1	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)C=C1O	4107.3	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4109.2	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC=C(O)C=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4047.7	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1	3918.3	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3938.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1	3955.6	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	3968.6	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	3979.1	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3977.9	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)=CC=C1O	3953.9	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	3991.7	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3976.2	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)C=C1O	3958.4	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1	3734.8	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3769.1	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	3745.3	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	3755.4	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	3789.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	3799.2	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3827.5	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3767.5	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3831.7	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C	3844.3	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1	3776.8	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1	3782.8	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3734.4	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3772.7	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3746.7	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	3796.9	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1	4435.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)=CC=C1O	4440.4	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)C=C1O	4435.2	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4405.4	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC=C(O)C=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4368.2	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1	4480.4	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4479.6	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1	4511.3	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4563.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4553.2	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4516.4	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)=CC=C1O	4497.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	4553.9	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4520.3	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)C=C1O	4508.2	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1	4477.4	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4572.3	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4566.9	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4552.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4610.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4598.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4578.7	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4546.1	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4576.9	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC=C(O)C=C2)C=C1O[Si](C)(C)C(C)(C)C	4566.0	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	4737.9	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4717.1	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4664.6	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4695.7	Semi standard non polar	33892256
3-(4-Hydroxybenzoyl)epicatechin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4661.1	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 - 3-(4-Hydroxybenzoyl)epicatechin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4930000000-624c07c21bbc389ec28c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2500209000-56edf0498f5f71965e17	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3-(4-Hydroxybenzoyl)epicatechin 10V, Positive-QTOF	splash10-01w0-0920300000-66129d44d63c50ac22eb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 20V, Positive-QTOF	splash10-00dr-0910000000-f63e999dd54f7ecdfce6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 40V, Positive-QTOF	splash10-00dr-3900000000-f889a5fe86a77a6e363e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 10V, Negative-QTOF	splash10-0a4i-0310900000-7c566f8ee0acf5f7a781	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 20V, Negative-QTOF	splash10-059l-2962300000-fb735beab46c2561bee7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 40V, Negative-QTOF	splash10-002u-2900000000-03c12d480210b2a42799	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 10V, Negative-QTOF	splash10-0a4i-0020900000-e8ea61bb65ccf0fda623	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 20V, Negative-QTOF	splash10-0006-9545100000-822d1467f793a20db739	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 40V, Negative-QTOF	splash10-000l-5914000000-1cddccffe6a20d6d4fe2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 10V, Positive-QTOF	splash10-03k9-0265900000-2046836dc533b210ebc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 20V, Positive-QTOF	splash10-00di-1691200000-d8756d6c76c1dac96443	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxybenzoyl)epicatechin 40V, Positive-QTOF	splash10-0076-8893000000-0a0e73e7d3c948afe27a	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

FDB018880

KNApSAcK ID

C00008896

Chemspider ID

8939356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10764037

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-(4-Hydroxybenzoyl)epicatechin (HMDB0039327)

MOL for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

3D MOL for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

3D SDF for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

3D-SDF for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

PDB for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

3D PDB for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

SMILES for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

INCHI for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

Structure for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

3D Structure for HMDB0039327 (3-(4-Hydroxybenzoyl)epicatechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra