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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:12:49 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037945

Secondary Accession Numbers

HMDB37945

Metabolite Identification

Common Name

Epicatechin 3-O-(3-O-methylgallate)

Description

Epicatechin 3-O-(3-O-methylgallate) belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Epicatechin 3-O-(3-O-methylgallate) is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make epicatechin 3-O-(3-O-methylgallate) a potential biomarker for the consumption of these foods. Epicatechin 3-O-(3-O-methylgallate) is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Epicatechin 3-O-(3-O-methylgallate).

Structure

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


  Mrv0541 10221201552D          

 33 36  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
   -0.8620   -4.5375    0.0000 O   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
    1.9959   -4.5375    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
    2.7104   -4.1250    0.0000 C   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 32  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
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END

HMDB0037945
     RDKit          3D
Epicatechin 3-O-(3-O-methylgallate)
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.8400    1.4594   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    1.2424    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    0.9550    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    0.8707    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.5867    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    0.5029   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.6879   -1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.2184   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.1311   -0.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6257    1.1513   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    1.0804   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.1891   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    3.3846   -1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    2.0813   -3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    0.8667   -4.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    0.8244   -5.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -0.2625   -3.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.1465   -2.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.3006   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.2545   -1.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8026   -1.7361    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.4267    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -1.8628    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -2.6222    2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -3.0933    3.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -2.9435    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -3.7071    3.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.4906    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.3783    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.4550    2.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.2386    4.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.7389    2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    0.8274    3.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510    1.4294   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233    2.3894   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    0.6167   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.0348   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.3370   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.0110    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    2.1776   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    4.1956   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998    2.9473   -4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0427   -5.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.1850   -4.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -1.9258   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.8437   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.6084    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -2.8995    3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -4.0269    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.7552    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.1529    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.2800    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    0.6916    4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32  3  1  0
 20  9  1  0
 28 21  1  0
 18 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  6
 22 46  1  0
 23 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
M  END


  Mrv0541 10221201552D          

 33 36  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
   -0.8620   -4.5375    0.0000 O   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
    1.9959   -4.5375    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
    2.7104   -4.1250    0.0000 C   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 32  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
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037945

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1O)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/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1

> <INCHI_KEY>
XGTBMCGGGJLOPS-IFMALSPDSA-N

> <FORMULA>
C23H20O10

> <MOLECULAR_WEIGHT>
456.3989

> <EXACT_MASS>
456.10564686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06461171728609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <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 3,4-dihydroxy-5-methoxybenzoate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.525604955

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.09250288083612

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.611649936311222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.617233962664017

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
114.2467

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037945
     RDKit          3D
Epicatechin 3-O-(3-O-methylgallate)
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.8400    1.4594   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    1.2424    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    0.9550    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    0.8707    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.5867    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    0.5029   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.6879   -1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.2184   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.1311   -0.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6257    1.1513   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    1.0804   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.1891   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    3.3846   -1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    2.0813   -3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    0.8667   -4.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    0.8244   -5.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -0.2625   -3.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.1465   -2.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.3006   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.2545   -1.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8026   -1.7361    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.4267    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -1.8628    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -2.6222    2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -3.0933    3.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -2.9435    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -3.7071    3.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.4906    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.3783    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.4550    2.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.2386    4.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.7389    2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    0.8274    3.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510    1.4294   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233    2.3894   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    0.6167   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.0348   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.3370   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.0110    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    2.1776   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    4.1956   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998    2.9473   -4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0427   -5.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.1850   -4.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -1.9258   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.8437   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.6084    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -2.8995    3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -4.0269    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.7552    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.1529    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.2800    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    0.6916    4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32  3  1  0
 20  9  1  0
 28 21  1  0
 18 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  6
 22 46  1  0
 23 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  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      -1.609  -8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.058 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.726  -8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.058  -3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.392  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.275  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.059  -7.700   0.000  0.00  0.00           C+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   32                                                  
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   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   29                                                  
CONECT   26   21   25                                                       
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   25   33                                                       
CONECT   30   21   31   32                                                  
CONECT   31   30                                                            
CONECT   32    9   30                                                       
CONECT   33   29                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0037945
HETATM    1  C1  UNL     1       6.840   1.459  -0.634  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.513   1.242   0.710  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.194   0.955   1.080  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.165   0.871   0.173  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.875   0.587   0.560  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.801   0.503  -0.420  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.014   0.688  -1.651  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.493   0.218  -0.068  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.563   0.131  -0.990  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.626   1.151  -0.811  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.482   1.080  -2.038  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.112   2.189  -2.508  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.944   3.385  -1.823  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.886   2.081  -3.636  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.019   0.867  -4.279  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.817   0.824  -5.417  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.388  -0.263  -3.816  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.600  -0.146  -2.665  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.980  -1.301  -2.227  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.132  -1.254  -1.099  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.803  -1.736   0.128  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.117  -1.427   0.373  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.765  -1.863   1.527  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.058  -2.622   2.437  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.646  -3.093   3.618  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.743  -2.944   2.212  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.027  -3.707   3.123  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.121  -2.491   1.044  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.586   0.378   1.886  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.603   0.455   2.840  1.00  0.00           C  
HETATM   31  O9  UNL     1       3.262   0.239   4.151  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.878   0.739   2.430  1.00  0.00           C  
HETATM   33  O10 UNL     1       5.918   0.827   3.319  1.00  0.00           O  
HETATM   34  H1  UNL     1       7.951   1.429  -0.757  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.423   2.389  -1.058  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.387   0.617  -1.230  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.378   1.035  -0.893  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.100   0.337  -2.001  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.294   1.011   0.048  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.174   2.178  -0.827  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.420   4.196  -2.187  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.400   2.947  -4.033  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.939  -0.043  -5.913  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.524  -1.185  -4.353  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.235  -1.926  -1.301  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.726  -0.844  -0.303  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.791  -1.608   1.696  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.593  -2.900   3.846  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.484  -4.027   3.959  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.094  -2.755   0.892  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.580   0.153   2.222  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.944   0.280   4.876  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.801   0.692   4.297  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6   29   29
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   20   38
CONECT   10   11   39   40
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   41
CONECT   14   15   15   42
CONECT   15   16   17
CONECT   16   43
CONECT   17   18   18   44
CONECT   18   19
CONECT   19   20
CONECT   20   21   45
CONECT   21   22   22   28
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   26
CONECT   25   48
CONECT   26   27   28   28
CONECT   27   49
CONECT   28   50
CONECT   29   30   51
CONECT   30   31   32   32
CONECT   31   52
CONECT   32   33
CONECT   33   53
END

HMDB0037945
     RDKit          3D
Epicatechin 3-O-(3-O-methylgallate)
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.8400    1.4594   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    1.2424    0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    0.9550    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    0.8707    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.5867    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    0.5029   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.6879   -1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.2184   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.1311   -0.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6257    1.1513   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    1.0804   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.1891   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    3.3846   -1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    2.0813   -3.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    0.8667   -4.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    0.8244   -5.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -0.2625   -3.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.1465   -2.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.3006   -2.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.2545   -1.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8026   -1.7361    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -1.4267    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -1.8628    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -2.6222    2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -3.0933    3.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -2.9435    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -3.7071    3.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -2.4906    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.3783    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.4550    2.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.2386    4.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.7389    2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    0.8274    3.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510    1.4294   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233    2.3894   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    0.6167   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.0348   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.3370   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.0110    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    2.1776   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    4.1956   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998    2.9473   -4.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0427   -5.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.1850   -4.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -1.9258   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.8437   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914   -1.6084    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -2.8995    3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -4.0269    3.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.7552    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.1529    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.2800    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    0.6916    4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32  3  1  0
 20  9  1  0
 28 21  1  0
 18 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  6
 22 46  1  0
 23 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Epicatechin 3-(3'-O-methylgallate)	ChEBI
(-)-Epicatechin 3-O-(3'-O-methylgallate)	ChEBI
Epicatechin 3-(3'-O-methylgallate)	ChEBI
(-)-Epicatechin 3-(3'-O-methylgallic acid)	Generator
(-)-Epicatechin 3-O-(3'-O-methylgallic acid)	Generator
Epicatechin 3-(3'-O-methylgallic acid)	Generator
Epicatechin 3-O-(3-O-methylgallic acid)	Generator
3-O-(3-Methylgalloyl)epicatechin	HMDB
Epicatechin 3-(3-O-methylgallate)	MeSH, HMDB
Epicatechin 3-O-(3-O-methylgallate)	ChEBI
Epicatechin 3-(3-methylgallic acid)	Generator

Chemical Formula

C₂₃H₂₀O₁₀

Average Molecular Weight

456.3989

Monoisotopic Molecular Weight

456.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

83104-86-3

SMILES

COC1=CC(=CC(O)=C1O)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/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1

InChI Key

XGTBMCGGGJLOPS-IFMALSPDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020093 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037945)

Membrane (HMDB: HMDB0037945)
Cell membrane (HMDB: HMDB0037945)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037945)

Source

Exogenous

Food

Food (HMDB: HMDB0037945)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0037945)

Not Available

Nutrient (HMDB: HMDB0037945)

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	2.86	ALOGPS
logP	3.53	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.25 m³·mol⁻¹	ChemAxon
Polarizability	44.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	208.322	31661259
DarkChem	[M-H]-	205.043	31661259
DeepCCS	[M+H]+	193.849	30932474
DeepCCS	[M-H]-	191.453	30932474
DeepCCS	[M-2H]-	224.414	30932474
DeepCCS	[M+Na]+	199.761	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.2	32859911
AllCCS	[M+NH4]+	208.8	32859911
AllCCS	[M+Na]+	209.5	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	203.6	32859911
AllCCS	[M+HCOO]-	203.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epicatechin 3-O-(3-O-methylgallate)	COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	6205.2	Standard polar	33892256
Epicatechin 3-O-(3-O-methylgallate)	COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	4308.7	Standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate)	COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O	4528.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epicatechin 3-O-(3-O-methylgallate),1TMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4323.8	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4261.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TMS,isomer #3	COC1=CC(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)=CC(O)=C1O	4348.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TMS,isomer #4	COC1=CC(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)=CC(O)=C1O	4360.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TMS,isomer #5	COC1=CC(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)=CC(O)=C1O	4332.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TMS,isomer #6	COC1=CC(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)=CC(O)=C1O	4272.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #1	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	4121.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #10	COC1=CC(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)=CC(O)=C1O	4096.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #11	COC1=CC(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)=CC(O)=C1O	4098.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #12	COC1=CC(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)=CC(O)=C1O	4162.1	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #13	COC1=CC(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)=CC(O)=C1O	4100.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #14	COC1=CC(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)=CC(O)=C1O	4104.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #15	COC1=CC(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)=CC(O)=C1O	4070.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #2	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	4137.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #3	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	4180.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #4	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	4165.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4133.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #6	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	4090.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #7	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	4113.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #8	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	4174.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TMS,isomer #9	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	4158.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #1	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3897.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #10	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3967.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #11	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3881.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #12	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3903.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #13	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3881.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #14	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3947.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #15	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3920.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #16	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3993.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #17	COC1=CC(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)=CC(O)=C1O	3851.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #18	COC1=CC(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)=CC(O)=C1O	3943.1	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #19	COC1=CC(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)=CC(O)=C1O	3945.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #2	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3902.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #20	COC1=CC(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)=CC(O)=C1O	3870.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #3	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3879.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #4	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3982.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #5	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3948.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #6	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3920.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #7	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3989.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #8	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3998.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TMS,isomer #9	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3991.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #1	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3904.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #10	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3918.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #11	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3896.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #12	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3875.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #13	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3856.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #14	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3905.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #15	COC1=CC(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)=CC(O)=C1O	3844.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #2	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3883.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #3	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3833.1	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #4	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3861.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #5	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3854.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #6	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3835.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #7	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3905.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #8	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3894.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),4TMS,isomer #9	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3870.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),5TMS,isomer #1	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O	3894.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),5TMS,isomer #2	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3878.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),5TMS,isomer #3	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3865.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),5TMS,isomer #4	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3864.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),5TMS,isomer #5	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3891.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),5TMS,isomer #6	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C	3884.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),6TMS,isomer #1	COC1=CC(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)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3882.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TBDMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4675.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TBDMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4620.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TBDMS,isomer #3	COC1=CC(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)=CC(O)=C1O	4686.1	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TBDMS,isomer #4	COC1=CC(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)=CC(O)=C1O	4697.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TBDMS,isomer #5	COC1=CC(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)=CC(O)=C1O	4635.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),1TBDMS,isomer #6	COC1=CC(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)=CC(O)=C1O	4604.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #1	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4692.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #10	COC1=CC(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)=CC(O)=C1O	4639.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #11	COC1=CC(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)=CC(O)=C1O	4661.1	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #12	COC1=CC(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)=CC(O)=C1O	4734.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #13	COC1=CC(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)=CC(O)=C1O	4662.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #14	COC1=CC(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)=CC(O)=C1O	4681.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #15	COC1=CC(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)=CC(O)=C1O	4623.8	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #2	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4701.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #3	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4761.1	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #4	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4734.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4719.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #6	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4662.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #7	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4681.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #8	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4737.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),2TBDMS,isomer #9	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4708.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #1	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4656.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #10	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4726.0	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #11	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4652.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #12	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4728.9	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #13	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4695.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #14	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4760.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #15	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4727.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #16	COC1=CC(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)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4747.1	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #17	COC1=CC(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)=CC(O)=C1O	4663.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #18	COC1=CC(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)=CC(O)=C1O	4677.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #19	COC1=CC(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)=CC(O)=C1O	4707.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #2	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4741.5	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #20	COC1=CC(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)=CC(O)=C1O	4686.3	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #3	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4708.6	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #4	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4698.2	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #5	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4777.4	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #6	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4747.1	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #7	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4718.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #8	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4759.7	Semi standard non polar	33892256
Epicatechin 3-O-(3-O-methylgallate),3TBDMS,isomer #9	COC1=CC(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)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4755.0	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 - Epicatechin 3-O-(3-O-methylgallate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bi-0920000000-b51513c9dfb5e293aac8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1340109000-700022084225bff8ec4d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 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 - Epicatechin 3-O-(3-O-methylgallate) 10V, Positive-QTOF	splash10-052r-0920400000-80860baf9e8ba6ee5465	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 20V, Positive-QTOF	splash10-0079-0910100000-af3d16871d4ac72ce1e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 40V, Positive-QTOF	splash10-0079-1900000000-d190f1915ae7dca82e07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 10V, Negative-QTOF	splash10-0a4i-0310900000-924351b5e510ca79ca10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 20V, Negative-QTOF	splash10-067r-0913500000-be4e61640d346d602bbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 40V, Negative-QTOF	splash10-05s0-0900000000-c74eebcd13aea8810eb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 10V, Negative-QTOF	splash10-0a4i-0000900000-6ee1368a77d0bbee6f96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 20V, Negative-QTOF	splash10-1091-0916800000-da6cc070e5cc13dbc904	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 40V, Negative-QTOF	splash10-0uei-0409400000-4b90b273229ea6417364	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 10V, Positive-QTOF	splash10-0670-0506900000-eff006fdf560fcb29c8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 20V, Positive-QTOF	splash10-06dr-0933300000-61f873e6159f83b015eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-(3-O-methylgallate) 40V, Positive-QTOF	splash10-00du-0942100000-2f317cd5b9691d0f8c7c	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

FDB017115

KNApSAcK ID

C00008869

Chemspider ID

410661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21146793

PDB ID

Not Available

ChEBI ID

136553

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 Epicatechin 3-O-(3-O-methylgallate) (HMDB0037945)

MOL for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

3D MOL for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

3D SDF for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

3D-SDF for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

PDB for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

3D PDB for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

SMILES for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

INCHI for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

Structure for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

3D Structure for HMDB0037945 (Epicatechin 3-O-(3-O-methylgallate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra