MiMeDB: Showing metabocard for Epicatechin gallate (MMDBc0033630)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:56:37 UTC

Update Date

2022-08-31 22:37:13 UTC

Metabolite ID

MMDBc0033630

Metabolite Identification

Common Name

Epicatechin gallate

Description

Epicatechin gallate is a flavanol, a type of polyphenol. Polyphenol are secondary plant metabolites and component of grapes and wines that contribute to the sensory characteristics of wine. Yeast can influence the polyphenolic wine composition by adsorbing them throught its cell wall during wine making. [Caridi 2004]

Structure

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


  Mrv1652310111916442D          

 34 37  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  6  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 18  1  0  0  0  0
 31 21  1  0  0  0  0
 19 32  1  6  0  0  0
 32 22  1  0  0  0  0
 19 33  1  1  0  0  0
 21 34  1  1  0  0  0
M  END

HMDB0240514
     RDKit          3D
Epicatechin-3-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2616   -1.7892   -1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.7220   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.2374   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -0.8132   -0.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8716   -1.3718    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.1273    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -3.1457    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -3.4713    2.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -3.8291    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -3.5117   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618   -4.1747   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -2.4934   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.8171   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -0.8228   -1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.0385   -1.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5923    1.2602   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.8332   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    3.0478   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    3.7458   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    4.9914    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    3.1791    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    3.8359    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    1.9506    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.0991   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.0785    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.6269    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    2.7934    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    1.0300    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.6339    0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386   -0.1293   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   -0.7531   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -0.6663   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.7525   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.6249    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.1216    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.2081    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -4.6349    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -3.7776   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -2.2448   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.1021   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    1.3294   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    3.4876   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    5.3683   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    4.7398    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.4912    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    1.5475    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    3.3169    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912    1.2009    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870   -1.6093   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -1.6038   -1.1804 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


  Mrv1652310111916442D          

 34 37  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  6  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 18  1  0  0  0  0
 31 21  1  0  0  0  0
 19 32  1  6  0  0  0
 32 22  1  0  0  0  0
 19 33  1  1  0  0  0
 21 34  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033630

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C=C1)OC(=O)C1=CC(O)=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-/m0/s1

> <INCHI_KEY>
LSHVYAFMTMFKBA-FPOVZHCZSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.3723

> <EXACT_MASS>
442.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.258783198614736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-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>
109.76439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ent-epicatechin 3-O-gallate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240514
     RDKit          3D
Epicatechin-3-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2616   -1.7892   -1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.7220   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.2374   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -0.8132   -0.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8716   -1.3718    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.1273    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -3.1457    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -3.4713    2.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -3.8291    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -3.5117   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618   -4.1747   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -2.4934   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.8171   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -0.8228   -1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.0385   -1.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5923    1.2602   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.8332   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    3.0478   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    3.7458   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    4.9914    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    3.1791    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    3.8359    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    1.9506    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.0991   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.0785    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.6269    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    2.7934    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    1.0300    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.6339    0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386   -0.1293   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   -0.7531   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -0.6663   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.7525   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.6249    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.1216    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.2081    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -4.6349    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -3.7776   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -2.2448   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.1021   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    1.3294   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    3.4876   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    5.3683   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    4.7398    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.4912    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    1.5475    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    3.3169    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912    1.2009    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870   -1.6093   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -1.6038   -1.1804 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                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1    2    9                                                       
CONECT    2    1   13                                                       
CONECT    3    9   15                                                       
CONECT    4   10   16                                                       
CONECT    5   10   17                                                       
CONECT    6   11   14                                                       
CONECT    7   11   18                                                       
CONECT    8   12   19                                                       
CONECT    9    1    3   21                                                  
CONECT   10    4    5   22                                                  
CONECT   11    6    7   23                                                  
CONECT   12    8   14   18                                                  
CONECT   13    2   15   24                                                  
CONECT   14    6   12   25                                                  
CONECT   15    3   13   26                                                  
CONECT   16    4   20   27                                                  
CONECT   17    5   20   28                                                  
CONECT   18    7   12   31                                                  
CONECT   19    8   21   32   33                                             
CONECT   20   16   17   29                                                  
CONECT   21    9   19   31   34                                             
CONECT   22   10   30   32                                                  
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   18   21                                                       
CONECT   32   19   22                                                       
CONECT   33   19                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0240514
HETATM    1  O1  UNL     1       2.262  -1.789  -1.180  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.248  -0.722  -0.517  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.008  -0.237  -0.158  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.213  -0.813  -0.457  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.872  -1.372   0.806  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.086  -2.127   0.454  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.597  -3.146   1.227  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.928  -3.471   2.397  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.737  -3.829   0.863  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.406  -3.512  -0.296  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.562  -4.175  -0.705  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.905  -2.493  -1.081  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.760  -1.817  -0.701  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.311  -0.823  -1.512  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.157  -0.039  -1.291  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.592   1.260  -0.802  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.670   1.833  -1.501  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.173   3.048  -1.141  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.635   3.746  -0.079  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.145   4.991   0.296  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.575   3.179   0.606  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.002   3.836   1.674  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.054   1.951   0.254  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.508  -0.099  -0.191  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.602   1.079   0.534  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.834   1.627   0.816  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.935   2.793   1.534  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.013   1.030   0.390  1.00  0.00           C  
HETATM   29  O9  UNL     1       7.237   1.634   0.706  1.00  0.00           O  
HETATM   30  C21 UNL     1       5.939  -0.129  -0.325  1.00  0.00           C  
HETATM   31  O10 UNL     1       7.093  -0.753  -0.766  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.697  -0.666  -0.599  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.021  -1.752  -1.051  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.020  -0.625   1.579  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.137  -2.122   1.220  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.274  -4.208   2.983  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.142  -4.635   1.474  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.437  -3.778  -0.373  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.439  -2.245  -2.000  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.689   0.102  -2.300  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.129   1.329  -2.340  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.999   3.488  -1.676  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.919   5.368  -0.231  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.320   4.740   2.000  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.232   1.491   0.773  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.676   1.547   0.869  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.164   3.317   1.895  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.091   1.201   0.398  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.087  -1.609  -1.297  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.705  -1.604  -1.180  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

HMDB0240514
     RDKit          3D
Epicatechin-3-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2616   -1.7892   -1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.7220   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.2374   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -0.8132   -0.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8716   -1.3718    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.1273    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -3.1457    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -3.4713    2.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -3.8291    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -3.5117   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618   -4.1747   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -2.4934   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.8171   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -0.8228   -1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.0385   -1.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5923    1.2602   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.8332   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    3.0478   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    3.7458   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    4.9914    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    3.1791    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    3.8359    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    1.9506    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.0991   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.0785    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.6269    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    2.7934    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    1.0300    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.6339    0.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386   -0.1293   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   -0.7531   -0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -0.6663   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.7525   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.6249    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -2.1216    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.2081    2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -4.6349    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -3.7776   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -2.2448   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.1021   -2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    1.3294   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    3.4876   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    5.3683   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    4.7398    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.4912    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    1.5475    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    3.3169    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912    1.2009    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870   -1.6093   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -1.6038   -1.1804 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

Synonyms

Value	Source
Epicatechin-3-gallic acid	Generator
Epicatechin gallic acid	Generator, HMDB
Epicatechin gallate, (2R-cis)-isomer	MeSH, HMDB
Epicatechin-3-galloyl ester	MeSH, HMDB
Epicatechin-3-O-gallate	MeSH, HMDB

Molecular Formula

C₂₂H₁₈O₁₀

Average Mass

442.3723

Monoisotopic Mass

442.089996796

IUPAC Name

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

Traditional Name

ent-epicatechin 3-O-gallate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C=C1)OC(=O)C1=CC(O)=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-/m0/s1

InChI Key

LSHVYAFMTMFKBA-FPOVZHCZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Isoflavone
Chromone
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfate-ester
Sulfuric acid monoester
Pyran
Sulfuric acid ester
Heteroaromatic compound
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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	41.26 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_22) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Epicatechin-3-gallate,3TBDMS,#20" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0920400000-e7005e91544f51f7efe1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0910000000-a428a4e56e1884d5b86a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-2900000000-d86fe441a677946b2205	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0310900000-98e9c41598a749627127	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gdl-0913300000-af1ea1d6588fca8f1f9f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-0900000000-60192713dbf412058de2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-0920600000-46b7f939272d842437e1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0g29-0922100000-496dc74281a254097408	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00p0-1903000000-9e222b194a1f28847be8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0273900000-1c9806078dc375db77c9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00du-0797600000-4255ee53b665708bd2d1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v4i-1912000000-1d8e03afb3d9717d544e	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0240514

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093703

KNApSAcK ID

C00053146

Chemspider ID

58567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76126

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Epicatechin gallate (MMDBc0033630)

MOL for #<Metabolite:0x00007fecb2be7200>

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Structure for #<Metabolite:0x00007fecb2be7200>

3D Structure for #<Metabolite:0x00007fecb2be7200>