Showing metabocard for Epicatechin gallate (MMDBc0033630)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:56:37 UTC
Update Date2022-08-31 22:37:13 UTC
Metabolite IDMMDBc0033630
Metabolite Identification
Common NameEpicatechin gallate
DescriptionEpicatechin 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12203381d0>


  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
Download

3D MOL for #<Metabolite:0x00007f12203381d0>

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
Download

3D SDF for #<Metabolite:0x00007f12203381d0>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f12203381d0>

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
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PDB for #<Metabolite:0x00007f12203381d0>

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
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3D PDB for #<Metabolite:0x00007f12203381d0>

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
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SMILES for #<Metabolite:0x00007f12203381d0>

[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
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INCHI for #<Metabolite:0x00007f12203381d0>

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
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Synonyms
ValueSource
Epicatechin-3-gallic acidGenerator
Epicatechin gallic acidGenerator, HMDB
Epicatechin gallate, (2R-cis)-isomerMeSH, HMDB
Epicatechin-3-galloyl esterMeSH, HMDB
Epicatechin-3-O-gallateMeSH, HMDB
Molecular FormulaC22H18O10
Average Mass442.3723
Monoisotopic Mass442.089996796
IUPAC Name(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Nameent-epicatechin 3-O-gallate
CAS Registry NumberNot 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 KeyLSHVYAFMTMFKBA-FPOVZHCZSA-N