MiMeDB: Showing metabocard for Epigallocatechin (MMDBc0033631)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:56:40 UTC

Update Date

2024-04-30 20:13:59 UTC

Metabolite ID

MMDBc0033631

Metabolite Identification

Common Name

Epigallocatechin

Description

Epigallocatechin 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

HMDB0038361
     RDKit          3D
(-)-Epigallocatechin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.5163   -3.4238   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -2.2083   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -1.0190   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    0.1909   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.3555   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.2702   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -0.9162   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -2.1222   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -0.8877    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.3334   -0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6734    0.2591   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -0.7925   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -0.8982   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -1.9686   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    0.1018   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.0114   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.1701    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    2.1543    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.2329    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.4379    0.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2933    1.1215    1.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    1.6140   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -3.9160    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281   -1.0879   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    2.2526   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -3.0249   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.4567   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.5655   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -2.7203   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    0.6980    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    2.9301    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    2.1086    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    2.4109    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.1693    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.9637   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    2.3308    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
  8  2  1  0
 19 11  1  0
 22  6  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  6
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  1
 21 34  1  0
 22 35  1  0
 22 36  1  0
M  END


  Mrv1652309272007382D          

 22 24  0  0  0  0            999 V2000
   -1.3450    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    2.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5135    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.2468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5147    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    3.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    3.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    4.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  3  2  0  0  0  0
  7  2  2  0  0  0  0
  2  9  1  0  0  0  0
  9  4  2  0  0  0  0
  6  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 11  1  0  0  0  0
  5 15  1  0  0  0  0
 15 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  2  0  0  0  0
 12 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 14 21  2  0  0  0  0
 21 17  1  0  0  0  0
 15 16  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033631

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <INCHI_KEY>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <FORMULA>
C15H14O7

> <MOLECULAR_WEIGHT>
306.2675

> <EXACT_MASS>
306.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.137041688986052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4915416936666661

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.513028720443094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.728532640650023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2949984309607405

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
75.9806

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epigallocatechin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038361
     RDKit          3D
(-)-Epigallocatechin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.5163   -3.4238   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -2.2083   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -1.0190   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    0.1909   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.3555   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.2702   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -0.9162   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -2.1222   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -0.8877    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.3334   -0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6734    0.2591   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -0.7925   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -0.8982   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -1.9686   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    0.1018   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.0114   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.1701    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    2.1543    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.2329    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.4379    0.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2933    1.1215    1.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    1.6140   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -3.9160    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281   -1.0879   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    2.2526   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -3.0249   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.4567   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.5655   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -2.7203   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    0.6980    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    2.9301    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    2.1086    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    2.4109    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.1693    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.9637   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    2.3308    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
  8  2  1  0
 19 11  1  0
 22  6  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  6
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  1
 21 34  1  0
 22 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -2.511   4.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.841   2.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.176   3.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.174   2.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.161   1.555   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.157   4.636   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.843   3.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.177   4.630   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.506   1.552   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.506   0.012   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.491   3.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.825   4.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.825   6.178   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.159   3.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.494   2.327   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.827   1.558   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.492   6.178   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.826   6.948   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.159   6.948   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.159   8.488   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.492   4.638   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.826   3.868   0.000  0.00  0.00           O+0
CONECT    1    7    3                                                       
CONECT    2    7    9                                                       
CONECT    3    1    6    4                                                  
CONECT    4    9    3    5                                                  
CONECT    5    4   15                                                       
CONECT    6    3   11                                                       
CONECT    7    1    2    8                                                  
CONECT    8    7                                                            
CONECT    9    2    4   10                                                  
CONECT   10    9                                                            
CONECT   11    6   15   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   19                                                       
CONECT   14   12   21                                                       
CONECT   15    5   11   16                                                  
CONECT   16   15                                                            
CONECT   17   19   21   18                                                  
CONECT   18   17                                                            
CONECT   19   13   17   20                                                  
CONECT   20   19                                                            
CONECT   21   14   17   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0038361
HETATM    1  O1  UNL     1      -4.516  -3.424  -0.063  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.838  -2.208  -0.054  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.531  -1.019  -0.076  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.886   0.191  -0.067  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.635   1.355  -0.091  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.487   0.270  -0.034  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.791  -0.916  -0.012  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.466  -2.122  -0.022  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.394  -0.888   0.021  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.215   0.333  -0.397  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.673   0.259  -0.303  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.403  -0.793  -0.838  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.768  -0.898  -0.758  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.449  -1.969  -1.310  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.465   0.102  -0.106  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.856  -0.011  -0.028  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.785   1.170   0.445  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.511   2.154   1.092  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.386   1.233   0.337  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.379   1.438   0.417  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.293   1.122   1.758  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.836   1.614  -0.026  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.812  -3.916   0.748  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.628  -1.088  -0.102  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.220   2.253  -0.091  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.866  -3.025  -0.003  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.043   0.457  -1.485  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.847  -1.566  -1.345  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.977  -2.720  -1.795  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.403   0.698   0.441  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.003   2.930   1.490  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.966   2.109   0.810  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.163   2.411   0.214  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.098   0.169   1.927  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.796   1.964  -1.075  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.354   2.331   0.647  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    3    8
CONECT    3    4   24
CONECT    4    5    6    6
CONECT    5   25
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    8   26
CONECT    9   10
CONECT   10   11   20   27
CONECT   11   12   12   19
CONECT   12   13   28
CONECT   13   14   15   15
CONECT   14   29
CONECT   15   16   17
CONECT   16   30
CONECT   17   18   19   19
CONECT   18   31
CONECT   19   32
CONECT   20   21   22   33
CONECT   21   34
CONECT   22   35   36
END

HMDB0038361
     RDKit          3D
(-)-Epigallocatechin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.5163   -3.4238   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -2.2083   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -1.0190   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    0.1909   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    1.3555   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.2702   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -0.9162   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -2.1222   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -0.8877    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    0.3334   -0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6734    0.2591   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -0.7925   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -0.8982   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -1.9686   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    0.1018   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.0114   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.1701    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    2.1543    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.2329    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.4379    0.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2933    1.1215    1.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    1.6140   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -3.9160    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281   -1.0879   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    2.2526   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -3.0249   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.4567   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -1.5655   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -2.7203   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    0.6980    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    2.9301    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    2.1086    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    2.4109    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.1693    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.9637   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    2.3308    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
  8  2  1  0
 19 11  1  0
 22  6  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  6
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  1
 21 34  1  0
 22 35  1  0
 22 36  1  0
M  END

Synonyms

Value	Source
(-)-3,3',4',5,5',7-Flavanhexol	ChEBI
(2R,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	ChEBI
2,3-cis-Epigallocatechin	ChEBI
Epigallocatechol	ChEBI
L-Epigallocatechin	ChEBI
(-)-cis-3,3',4',5,5',7-Hexahydroxyflavan	HMDB
(-)-cis-3,3',4',5,5',7-Hexahydroxyflavane	HMDB
(-)-Epigallocatechol	HMDB
Antiscurvy factor C2	HMDB
EGC	HMDB
Epigallocatechin	HMDB, MeSH
l-Epigallocatechol	HMDB
Gallocatechol, (2R-trans)-isomer	MeSH, HMDB
Gallocatechol	MeSH, HMDB
Gallocatechol, (2R-cis)-isomer	MeSH, HMDB
Gallocatechin	MeSH, HMDB
(-)-3,3’,4’,5,5’,7-Flavanhexol	HMDB
(-)-Epigallocatechin	HMDB
(-)-epi-Gallocatechin	HMDB
(2R,3R)-2-(3,4,5-Trihydroxyphenyl)-3,5,7-trihydroxychroman	HMDB
(2R,3R)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol	HMDB
1-epi-3',4',5',5,7-Pentahydroxy-3-flavanol	HMDB
1-epi-3’,4’,5’,5,7-Pentahydroxy-3-flavanol	HMDB
3,3',4',5,5',7-Flavanhexol	HMDB
3,3’,4’,5,5’,7-Flavanhexol	HMDB
Galloepicatechin	HMDB
epi-Gallocatechin	HMDB

Molecular Formula

C₁₅H₁₄O₇

Average Mass

306.2675

Monoisotopic Mass

306.073952802

IUPAC Name

(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

epigallocatechin

CAS Registry Number

970-74-1

SMILES

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

InChI Identifier

InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

InChI Key

XMOCLSLCDHWDHP-IUODEOHRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
1-benzopyran
Chromane
Benzopyran
Pyrogallol derivative
Benzenetriol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

catechin (CHEBI:42255 )
flavan-3,3',4',5,5',7-hexol (CHEBI:42255 )
Flavans, Flavanols and Leucoanthocyanidins (C12136 )
Flavan 3-ols (C12136 )
Flavans, Flavanols and Leucoanthocyanidins (LMPK12020004 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.87 g/L	ALOGPS
logP	0.71	ALOGPS
logP	1.49	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.98 m³·mol⁻¹	ChemAxon
Polarizability	29.14 Å³	ChemAxon
Number of Rings	3	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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0978700000-567c7251027c80e91a01	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0967700000-febb7658ba2d5bd6d9b6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0978700000-567c7251027c80e91a01	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0967700000-febb7658ba2d5bd6d9b6	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0940000000-a9630fe8d1a042f59c2a	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-0udi-3110049000-8b1040defcae8063c769	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0pb9-0019003000-c4d2b02a82d1cf14714e	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-0pb9-0019003000-c4d2b02a82d1cf14714e	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-002r-0910000000-8dfe0ba4e2ec1225213f	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0pb9-0019003000-c4d2b02a82d1cf14714e	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-00p0-0951000000-95142c4b42b35c4bdac9	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-000i-0900000000-4e9ebbe814af2f8c284d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-05r0-0913000000-be7d3c4d9b40f51414e7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0a4i-0529000000-0036b0386a7ade78fcac	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-00vi-0690000000-702c5a1e065692895b3a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-00vi-0690000000-7844ed1a917693a67b37	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-002r-0910000000-8dfe0ba4e2ec1225213f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-00p0-0951000000-95142c4b42b35c4bdac9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-c79003b472daf421e492	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000i-0910000000-f92cf1606a46a5b16f4f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000i-0910000000-2026f33ac95d368b5268	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0729000000-fffbd456b9b51c7d0274	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0911000000-203a6a86214265bc09e4	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ds-2900000000-023b154fc2d731ecee10	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0219000000-db1826421845ecab1485	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05n0-0922000000-86fb5a0b2fc660815604	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-2910000000-2375ce05cd5da757763c	2016-08-03	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

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

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
Food		Coffea arabica	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food		Coffea canephora	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Plant		Vitis vinifera	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Mangifera indica	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant		Solanum melongena	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Cydonia oblonga	FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant	Fruit	Actinidia chinensis	FooDB	31437929
Plant	Fruit	Pyrus communis	FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant	Fruit	Cucurbita	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant		Castanea sativa	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant		Cucurbita	FooDB	31437929
Plant		Apium graveolens	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant	Fruit	Vaccinium vitis-idaea	FooDB	31437929
Plant		Pinus	FooDB	31437929
Plant	Fruit	Rubus idaeus	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Olea europaea	FooDB	31437929
Plant	Leaves	Laurus nobilis	FooDB	31437929
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant		Raphanus sativus	FooDB	31437929
Plant		Prunus dulcis	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Prunus dulcis	FooDB	31437929
Plant		Fragaria x ananassa	FooDB	31437929
Plant		Fragaria x ananassa	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant		Pinus edulis	FooDB	31437929
Plant	Fruit	Vaccinium macrocarpon	FooDB	31437929
Plant		Brassica ruvo	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant	Fruit	Punica granatum	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Solanum lycopersicum	FooDB	31437929
Plant		Pyrus communis	FooDB	31437929
Plant		Pyrus communis	FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant		Arachis hypogaea	FooDB	31437929
Plant	Fruit	Vaccinium corymbosum	FooDB	31437929
Plant	Nut	Arachis hypogaea	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Corylus	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Prunus domestica	FooDB	31437929
Plant	Nut	Corylus avellana	FooDB	31437929
Plant		Mangifera indica	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant		Pistacia vera	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Stem	Gossypium	FooDB	31437929
Plant		Vitis rotundifolia	FooDB	31437929
Plant	Root	Beta vulgaris var. rubra	FooDB	31437929
Plant		Actinidia chinensis	FooDB	31437929
Plant	Fruit	Phoenix dactylifera	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Prunus armeniaca	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Agaricus bisporus	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Cynara scolymus	FooDB	31437929
Plant	Fruit	Ananas comosus	FooDB	31437929
Plant	Nut	Carya illinoinensis	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea	Matricaria recutita	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Prunus persica	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant		Prunus persica	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Citrus x paradisi	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Juglans regia	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant	Leaves	Ribes nigrum	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Vitis	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant	Nut	Bertholletia excelsa	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Solanum melongena	FooDB	31437929
Plant		Juglans regia	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Cicer arietinum	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Persea americana	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Pistacia vera	FooDB	31437929
Plant		Punica granatum	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Seed	Vicia faba	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Annona reticulata	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Beta vulgaris	FooDB	31437929
Plant	Fruit	Annona reticulata	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant		Musa acuminata	FooDB	31437929
Plant	Seed	Vicia faba	FooDB	31437929
Plant		Carya illinoinensis	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant	Leaves	Vaccinium myrtillus	FooDB	31437929
Plant		Diospyros virginiana	FooDB	31437929
Plant	Fruit	Vaccinium	FooDB	31437929
Plant	Fruit	Fragaria x ananassa	FooDB	31437929
Plant		Capsicum annuum	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant	Nut	Macadamia tetraphylla	FooDB	31437929
Plant		Cucumis sativus	FooDB	31437929
Plant		Malus pumila	FooDB	31437929
Plant		Brassica oleracea var. conica	FooDB	31437929
Plant	Leaves	Vitis vinifera	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit	Persea americana	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant		Allium ampeloprasum	FooDB	31437929
Plant		Cucumis melo	FooDB	31437929
Plant		Ananas comosus	FooDB	31437929
Plant		Cichorium intybus	FooDB	31437929
Plant		Cucumis melo	FooDB	31437929
Plant		Macadamia	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Fruit	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant		Brassica rapa	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant		Prunus	FooDB	31437929
Plant	Fruit	Ribes uva-crispa	FooDB	31437929
Plant		Musa acuminata	FooDB	31437929
Plant	Fruit	Prunus persica var. nucipersica	FooDB	31437929
Plant	Leaves	Ginkgo biloba	FooDB	31437929
Plant	Testa	Vicia faba	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Vaccinium oxycoccos	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant	Seed	Theobroma cacao	FooDB	31437929
Plant	Fruit	Olea europaea	FooDB	31437929
Plant		Diospyros kaki	FooDB	31437929
Plant		Citrus sinensis	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit	Prunus armeniaca	FooDB	31437929
Plant		Prunus domestica	FooDB	31437929
Plant	Fruit	Cydonia oblonga	FooDB	31437929
Plant		Prunus domestica	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant	Fruit	Prunus persica var. persica	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Fruit	Vitis vinifera	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Citrullus lanatus	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Nut	Anacardium occidentale	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Bertholletia excelsa	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Prunus armeniaca	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Fruit	Prunus persica var. persica	FooDB	31437929
Plant		Averrhoa carambola	FooDB	31437929
Plant		Prunus armeniaca	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Fruit	Pyrus communis	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Prunus dulcis	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Prunus persica var. nucipersica	FooDB	31437929
Plant	Fruit	Ribes uva-crispa	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Anacardium occidentale	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Cicer arietinum	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant		Theobroma cacao	FooDB	31437929
Plant	Nut	Castanea	FooDB	31437929
Plant		Vicia faba	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Vicia faba	FooDB	31437929
Plant		Daucus carota ssp. sativus	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant		Vicia faba	FooDB	31437929
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant		Vicia faba	FooDB	31437929
Plant		Ginkgo biloba	FooDB	31437929
Plant		Mespilus germanica	FooDB	31437929
Plant		Mespilus germanica	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0038361

DrugBank ID

DB03823

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72277

PDB ID

EGT

ChEBI ID

42255

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Lin SC, Wang CP, Chen YM, Lu SY, Fann MJ, Liu CJ, Kao SY, Chang KW: Regulation of IGFBP-5 expression during tumourigenesis and differentiation of oral keratinocytes. J Pathol. 2002 Nov;198(3):317-25. doi: 10.1002/path.1220. [PubMed:12375264 ]
Cooper R, Morre DJ, Morre DM: Medicinal benefits of green tea: part II. review of anticancer properties. J Altern Complement Med. 2005 Aug;11(4):639-52. doi: 10.1089/acm.2005.11.639. [PubMed:16131288 ]
Davies SL, Bozzo J: Spotlight on tNOX: a tumor-selective target for cancer therapies. Drug News Perspect. 2006 May;19(4):223-5. doi: 10.1358/dnp.2006.19.4.1007077. [PubMed:16823496 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Epigallocatechin (MMDBc0033631)

MOL for #<Metabolite:0x00007fecf41b8710>

3D MOL for #<Metabolite:0x00007fecf41b8710>

3D SDF for #<Metabolite:0x00007fecf41b8710>

3D-SDF for #<Metabolite:0x00007fecf41b8710>

PDB for #<Metabolite:0x00007fecf41b8710>

3D PDB for #<Metabolite:0x00007fecf41b8710>

SMILES for #<Metabolite:0x00007fecf41b8710>

INCHI for #<Metabolite:0x00007fecf41b8710>

Structure for #<Metabolite:0x00007fecf41b8710>

3D Structure for #<Metabolite:0x00007fecf41b8710>