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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 23:12:45 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037944

Secondary Accession Numbers

HMDB37944

Metabolite Identification

Common Name

(-)-Epicatechin 3-O-gallate

Description

(-)-Epicatechin 3-O-gallate, also known as 3-O-galloylepicatechin or ECG, 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-gallate is a bitter tasting compound (-)-Epicatechin 3-O-gallate is found, on average, in the highest concentration within a few different foods, such as red tea, herbal tea, and green tea and in a lower concentration in german camomiles (Matricaria recutita), peppermints (Mentha X piperita), and teas (Camellia sinensis) (-)-Epicatechin 3-O-gallate has also been detected, but not quantified in, several different foods, such as pears (Pyrus communis), lettuces (Lactuca sativa), olives (Olea europaea), brussel sprouts (Brassica oleracea var. gemmifera), and apricots (Prunus armeniaca). This could make (-)-epicatechin 3-O-gallate a potential biomarker for the consumption of these foods (-)-Epicatechin 3-O-gallate 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 a small amount of articles have been published on (-)-Epicatechin 3-O-gallate.

Structure

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


  Mrv1652302151909352D          

 32 35  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
  2 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END

HMDB0037944
     RDKit          3D
(-)-Epicatechin 3-O-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.0851    1.7420   -1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.6608   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.1209   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.7425   -0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8737    1.2779    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    2.2005    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    3.2837    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    3.6021    2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    4.1199    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    3.8760   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    4.7149   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    2.7807   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    1.9267   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.8574   -1.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.0287   -1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7279   -1.2838   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.9250    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -3.1284    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -3.6733    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -4.8735    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -3.0607   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -3.6712   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.8807   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    0.0343   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -1.1480    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -1.7505    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -2.9443    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -1.1615    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -1.7184    0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    0.0276   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.6200   -1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    0.6211   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.7006   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    1.8346    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.5034    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    2.9944    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    4.9727    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    5.5303   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.6226   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -0.1869   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.5411    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -3.6052    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -5.2966    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710   -3.2134   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -1.3998   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -1.6312    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -3.4303    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953   -2.5708    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8115    0.1998   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    1.5558   -1.3824 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  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 15  4  1  0
 23 16  1  0
 32 24  1  0
 13  6  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  6
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
M  END


  Mrv1652302151909352D          

 32 35  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
  2 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037944

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1

> <INCHI_KEY>
LSHVYAFMTMFKBA-TZIWHRDSSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.376

> <EXACT_MASS>
442.08999678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.635460762457086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <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 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.379710899

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.896944163373997

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0322798202448

> <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387075869

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.76439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-epicatechin 3-O-gallate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037944
     RDKit          3D
(-)-Epicatechin 3-O-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.0851    1.7420   -1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.6608   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.1209   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.7425   -0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8737    1.2779    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    2.2005    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    3.2837    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    3.6021    2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    4.1199    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    3.8760   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    4.7149   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    2.7807   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    1.9267   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.8574   -1.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.0287   -1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7279   -1.2838   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.9250    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -3.1284    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -3.6733    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -4.8735    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -3.0607   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -3.6712   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.8807   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    0.0343   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -1.1480    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -1.7505    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -2.9443    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -1.1615    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -1.7184    0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    0.0276   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.6200   -1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    0.6211   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.7006   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    1.8346    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.5034    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    2.9944    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    4.9727    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    5.5303   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.6226   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -0.1869   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.5411    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -3.6052    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -5.2966    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710   -3.2134   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -1.3998   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -1.6312    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -3.4303    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953   -2.5708    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8115    0.1998   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    1.5558   -1.3824 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  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 15  4  1  0
 23 16  1  0
 32 24  1  0
 13  6  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  6
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
M  END

HEADER    PROTEIN                                 15-FEB-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-FEB-19         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5    1                                                  
CONECT   11    9                                                            
CONECT   12    7                                                            
CONECT   13    3   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037944
HETATM    1  O1  UNL     1       2.085   1.742  -1.191  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.154   0.661  -0.558  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.966   0.121  -0.090  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.269   0.743  -0.304  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.874   1.278   0.997  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.960   2.201   0.580  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.282   3.284   1.359  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.653   3.602   2.552  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.302   4.120   0.931  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.975   3.876  -0.238  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.980   4.715  -0.644  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.635   2.781  -1.006  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.615   1.927  -0.597  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.330   0.857  -1.409  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.228  -0.029  -1.135  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.728  -1.284  -0.598  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.128  -1.925   0.457  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.633  -3.128   0.956  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.744  -3.673   0.382  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.260  -4.873   0.869  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.374  -3.061  -0.678  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.500  -3.671  -1.214  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.848  -1.881  -1.140  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.447   0.034  -0.347  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.473  -1.148   0.350  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.721  -1.750   0.552  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.755  -2.944   1.256  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.863  -1.161   0.061  1.00  0.00           C  
HETATM   29  O9  UNL     1       7.108  -1.718   0.236  1.00  0.00           O  
HETATM   30  C21 UNL     1       5.787   0.028  -0.635  1.00  0.00           C  
HETATM   31  O10 UNL     1       6.916   0.620  -1.127  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.575   0.621  -0.836  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.090   1.701  -0.895  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.012   1.835   1.474  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.203   0.503   1.683  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.912   2.994   2.867  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.568   4.973   1.525  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.857   5.530  -1.228  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.188   2.623  -1.919  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.741  -0.187  -2.130  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.251  -1.541   0.942  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.139  -3.605   1.785  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.083  -5.297   0.459  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.971  -3.213  -2.006  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.336  -1.400  -1.966  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.593  -1.631   0.747  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.607  -3.430   1.438  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.295  -2.571   0.718  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.811   0.200  -0.989  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.511   1.556  -1.382  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4
CONECT    4    5   15   33
CONECT    5    6   34   35
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   36
CONECT    9   10   10   37
CONECT   10   11   12
CONECT   11   38
CONECT   12   13   13   39
CONECT   13   14
CONECT   14   15
CONECT   15   16   40
CONECT   16   17   17   23
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   21
CONECT   20   43
CONECT   21   22   23   23
CONECT   22   44
CONECT   23   45
CONECT   24   25   25   32
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   27   47
CONECT   28   29   30
CONECT   29   48
CONECT   30   31   32   32
CONECT   31   49
CONECT   32   50
END

HMDB0037944
     RDKit          3D
(-)-Epicatechin 3-O-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.0851    1.7420   -1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.6608   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.1209   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.7425   -0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8737    1.2779    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    2.2005    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    3.2837    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    3.6021    2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    4.1199    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    3.8760   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    4.7149   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    2.7807   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    1.9267   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.8574   -1.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -0.0287   -1.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7279   -1.2838   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.9250    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -3.1284    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -3.6733    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -4.8735    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -3.0607   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -3.6712   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.8807   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    0.0343   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -1.1480    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -1.7505    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -2.9443    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -1.1615    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -1.7184    0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    0.0276   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    0.6200   -1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    0.6211   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.7006   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    1.8346    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.5034    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    2.9944    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    4.9727    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571    5.5303   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.6226   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -0.1869   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.5411    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -3.6052    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -5.2966    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710   -3.2134   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -1.3998   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -1.6312    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -3.4303    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953   -2.5708    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8115    0.1998   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    1.5558   -1.3824 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  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 15  4  1  0
 23 16  1  0
 32 24  1  0
 13  6  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  6
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate	ChEBI
3-Gallate(-)-epicatechol	ChEBI
3-O-Galloylepicatechin	ChEBI
ECG	ChEBI
Teatannin	ChEBI
(-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallic acid	Generator
3-Gallic acid(-)-epicatechol	Generator
(-)-Epicatechin 3-O-gallic acid	Generator
(-)-Epicatechin gallate	HMDB
(-)-Epicatechin-3-gallate	HMDB
(-)-Epicatechin-3-O-gallate	HMDB
Epicatechin gallate	HMDB, MeSH
Epicatechin gallate, (2R-cis)-isomer	HMDB, MeSH
Epicatechol, gallate	HMDB
L-Epicatechin gallate	HMDB
Epicatechin-3-O-gallate	MeSH, HMDB
Epicatechin-3-gallate	MeSH, HMDB
Epicatechin-3-galloyl ester	MeSH, HMDB
Epicatechin 3-gallic acid	Generator

Chemical Formula

C₂₂H₁₈O₁₀

Average Molecular Weight

442.376

Monoisotopic Molecular Weight

442.08999678

IUPAC Name

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

Traditional Name

(-)-epicatechin 3-O-gallate

CAS Registry Number

1257-08-5

SMILES

OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

polyphenol (CHEBI:70255 )
gallate ester (CHEBI:70255 )
catechin (CHEBI:70255 )
Flavans, Flavanols and Leucoanthocyanidins (LMPK12020090 )

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cell membrane (HMDB: HMDB0037944)

Biofluid or Excreta

Blood (HMDB: HMDB0037944)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18979506)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Membrane (HMDB: HMDB0037944)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037944)

Food (HMDB: HMDB0037944)

Beverage

Fermented beverage

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Common walnut (FooDB: FOOD00094)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Quince (FooDB: FOOD00069)
Medlar (FooDB: FOOD00114)

Drupe

Tropical fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Highbush blueberry (FooDB: FOOD00191)
European cranberry (FooDB: FOOD00217)

Other fruit

Fig (FooDB: FOOD00081)

Citrus

Sweet orange (FooDB: FOOD00057)

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)

Root vegetable

Red beetroot (FooDB: FOOD00264)
Carrot (FooDB: FOOD00245)

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Green vegetables (FooDB: FOOD00872)

Tuber

Potato (FooDB: FOOD00175)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Other vegetable

Carob (FooDB: FOOD00321)

Cereal and cereal product

Leavened bread

Wheat bread (FooDB: FOOD00808)

Lentils (FooDB: FOOD00098)

Pea

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Cocoa and cocoa product

Cocoa product

Chocolate (FooDB: FOOD00687)
Hot chocolate (FooDB: FOOD00688)

Coffee and coffee product

Peppermint (FooDB: FOOD00113)
German camomile (FooDB: FOOD00107)

Not Available

anti cariogenic (HMDB: HMDB0037944)
anti hepatotoxic (HMDB: HMDB0037944)
anti HIV (HMDB: HMDB0037944)
anti mutagenic (HMDB: HMDB0037944)
Antioxidant (HMDB: HMDB0037944)
anti peroxidant (HMDB: HMDB0037944)
antiviral agent (HMDB: HMDB0037944)
cancer preventive (HMDB: HMDB0037944)
cytotoxic (HMDB: HMDB0037944)
immunological adjuvant (HMDB: HMDB0037944)
mitogen (HMDB: HMDB0037944)

Nutrient

Nutrient (HMDB: HMDB0037944)

Indirect biological role

antioxidant (HMDB: HMDB0037944)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antiviral agent (HMDB: HMDB0037944)
immunological adjuvant (HMDB: HMDB0037944)
nephroprotective agent (HMDB: HMDB0037944)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	257 - 258 °C	Not Available
Boiling Point	861.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	36.86 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.670 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	202.902	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001419

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	2.55	ALOGPS
logP	3.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.76 m³·mol⁻¹	ChemAxon
Polarizability	41.64 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]+	201.197	31661259
DarkChem	[M-H]-	196.694	31661259
DeepCCS	[M+H]+	200.999	30932474
DeepCCS	[M-H]-	198.603	30932474
DeepCCS	[M-2H]-	231.552	30932474
DeepCCS	[M+Na]+	206.981	30932474
AllCCS	[M+H]+	202.2	32859911
AllCCS	[M+H-H2O]+	199.7	32859911
AllCCS	[M+NH4]+	204.4	32859911
AllCCS	[M+Na]+	205.1	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	199.2	32859911
AllCCS	[M+HCOO]-	199.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epicatechin 3-O-gallate	OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1	6151.8	Standard polar	33892256
(-)-Epicatechin 3-O-gallate	OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1	4337.7	Standard non polar	33892256
(-)-Epicatechin 3-O-gallate	OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1	4521.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epicatechin 3-O-gallate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4396.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4342.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TMS,isomer #3	C[Si](C)(C)OC1=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	4378.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1O	4369.5	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4402.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O	4407.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4186.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4270.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #11	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4268.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #12	C[Si](C)(C)OC1=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	4251.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #13	C[Si](C)(C)OC1=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	4221.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4275.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #15	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	4279.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4244.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4244.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4246.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4242.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4219.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #6	C[Si](C)(C)OC1=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	4201.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4181.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #8	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(O)=C(O)C(O)=C2)C=C1O	4209.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TMS,isomer #9	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O	4209.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4042.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4104.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4063.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #12	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(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4038.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #13	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4034.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #14	C[Si](C)(C)OC1=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	4094.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4057.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #16	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(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4000.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #17	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	3983.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #18	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(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4111.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4118.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3975.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4085.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4127.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #22	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4104.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #23	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4067.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #24	C[Si](C)(C)OC1=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	4119.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4084.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4033.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4037.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4124.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4027.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4031.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4018.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4018.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3902.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3941.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3937.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3916.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3914.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4003.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #15	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(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	3906.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #16	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(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3891.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #17	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(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3947.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #18	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	3890.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #19	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3875.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3882.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	3999.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #21	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(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	3909.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3974.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3990.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3968.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #25	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3961.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3862.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3850.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3963.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3942.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=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	3974.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3943.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3962.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3873.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3917.5	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3910.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #12	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3890.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #13	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(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3897.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #14	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(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3890.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #15	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3881.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3940.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3917.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3907.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3911.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3902.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)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	3873.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=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	3937.5	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3923.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,5TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3926.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,6TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3913.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,6TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3905.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,6TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)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	3916.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,6TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)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	3906.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,6TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3933.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,6TMS,isomer #6	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3915.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4692.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4657.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=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	4710.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)C=C1O	4724.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4736.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O	4737.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4762.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4904.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4889.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=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	4900.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=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	4844.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4903.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	4880.5	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4868.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4842.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4827.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4834.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4818.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=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	4810.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4789.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #8	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(O)=C(O)C(O)=C2)C=C1O	4812.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,2TBDMS,isomer #9	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(O)=C(O)C(O)=C2)=CC=C1O	4803.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4796.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4876.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4817.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #12	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(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4821.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #13	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(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4793.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=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	4866.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4810.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #16	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(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4849.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #17	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(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	4819.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #18	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(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4848.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4933.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4764.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4870.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4893.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4904.5	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4841.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=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	4861.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4881.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=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	4791.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=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	4790.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=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	4857.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4826.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4889.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4806.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4862.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4823.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4952.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4906.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4932.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4883.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1	4852.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #15	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(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4922.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #16	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(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4877.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #17	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(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4845.5	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #18	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(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4900.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #19	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(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4853.9	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4780.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](C1=CC=C(O)C(O)=C1)O2	4827.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #21	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(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4897.8	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4882.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4920.0	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4877.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4864.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)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	4875.7	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)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	4855.3	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=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	4964.4	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=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	4948.2	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=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	4848.6	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)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	4869.1	Semi standard non polar	33892256
(-)-Epicatechin 3-O-gallate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=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	4927.8	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-gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-0920000000-718b2102383cc9dc533e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epicatechin 3-O-gallate GC-MS (3 TMS) - 70eV, Positive	splash10-004l-1490224000-de77e2646c7aba3a8def	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epicatechin 3-O-gallate GC-MS (TBDMS_3_23) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epicatechin 3-O-gallate GC-MS (TBDMS_4_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epicatechin 3-O-gallate GC-MS (TBDMS_4_25) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epicatechin 3-O-gallate 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-gallate GC-MS ("(-)-Epicatechin 3-O-gallate,3TBDMS,#23" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate Linear Ion Trap , negative-QTOF	splash10-000i-0292000000-ece704ccdb047a088d28	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate Linear Ion Trap , negative-QTOF	splash10-000i-0292000000-d89b96c676e7c3398d8f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate , negative-QTOF	splash10-0170-0950000000-685c095616785cc82303	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate , negative-QTOF	splash10-014i-0940200000-84b58b678cc59833a025	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate Linear Ion Trap , positive-QTOF	splash10-00di-0290000000-440ff7c7a589e1c058b5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate Linear Ion Trap , positive-QTOF	splash10-00di-0290000000-8f606522637d9033c95f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate Linear Ion Trap , positive-QTOF	splash10-0002-0098500000-0c0b2ca06b9e49aa356b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate Linear Ion Trap , positive-QTOF	splash10-0002-0097500000-7a41879feecb968154e9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate Linear Ion Trap , positive-QTOF	splash10-03di-0029600000-77ceea44aa3ce7f822f9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate Linear Ion Trap , positive-QTOF	splash10-03di-0029600000-7f271696d73430ee7463	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate , positive-QTOF	splash10-00di-0900000000-21da01e01ba7fa12d6cb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 40V, Positive-QTOF	splash10-00dr-0900000000-1b53eabb63f51dd0886f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 35V, Negative-QTOF	splash10-014i-0900000000-e435428b44afb21a7eee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 20V, Positive-QTOF	splash10-00dr-0900000000-a3b08dd3f89619c2d4f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 10V, Positive-QTOF	splash10-00di-0930000000-19d10b8c4fe8d2256c14	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 10V, Negative-QTOF	splash10-014u-0960500000-6417fae4919951138986	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 20V, Negative-QTOF	splash10-014i-0940000000-ce6989df78eb09b24d1f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 40V, Negative-QTOF	splash10-004i-0900000000-cff394f106b307da1857	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 10V, Positive-QTOF	splash10-000l-0920400000-e7005e91544f51f7efe1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 20V, Positive-QTOF	splash10-0079-0910000000-a428a4e56e1884d5b86a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 40V, Positive-QTOF	splash10-0079-2900000000-d86fe441a677946b2205	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 10V, Negative-QTOF	splash10-0006-0310900000-98e9c41598a749627127	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 20V, Negative-QTOF	splash10-0gdl-0913300000-af1ea1d6588fca8f1f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 40V, Negative-QTOF	splash10-00or-0900000000-60192713dbf412058de2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epicatechin 3-O-gallate 10V, Negative-QTOF	splash10-0006-0130900000-406473c14c03e2f28625	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 128	18979506	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 128	20521274	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

FDB017114

KNApSAcK ID

C00008866

Chemspider ID

97034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Epicatechin_gallate

METLIN ID

Not Available

PubChem Compound

107905

PDB ID

Not Available

ChEBI ID

70255

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1680971

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-gallate (HMDB0037944)

MOL for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

3D MOL for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

3D SDF for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

3D-SDF for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

PDB for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

3D PDB for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

SMILES for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

INCHI for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

Structure for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

3D Structure for HMDB0037944 ((-)-Epicatechin 3-O-gallate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra