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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 23:39:47 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038361

Secondary Accession Numbers

HMDB38361

Metabolite Identification

Common Name

(-)-Epigallocatechin

Description

(-)-Epigallocatechin, also known as epigallocatechol, 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 (-)-Epigallocatechin is a bitter tasting compound (-)-Epigallocatechin is found, on average, in the highest concentration within a few different foods, such as cocoa beans (Theobroma cacao), green tea, and black tea and in a lower concentration in cottonseeds (Gossypium), european plums (Prunus domestica), and medlars (Mespilus germanica) (-)-Epigallocatechin has also been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), pasta, macadamia nuts (Macadamia), brazil nuts (Bertholletia excelsa), and figs (Ficus carica). This could make (-)-epigallocatechin a potential biomarker for the consumption of these foods (-)-Epigallocatechin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on (-)-Epigallocatechin.

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>
HMDB0038361

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₁₅H₁₄O₇

Average Molecular Weight

306.2675

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 221 °C	Not Available
Boiling Point	685.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	15450 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.100 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	165.461	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001416

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.448	31661259
DarkChem	[M-H]-	169.199	31661259
DeepCCS	[M+H]+	173.117	30932474
DeepCCS	[M-H]-	170.759	30932474
DeepCCS	[M-2H]-	204.253	30932474
DeepCCS	[M+Na]+	179.481	30932474
AllCCS	[M+H]+	171.3	32859911
AllCCS	[M+H-H2O]+	167.8	32859911
AllCCS	[M+NH4]+	174.5	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	169.7	32859911
AllCCS	[M+Na-2H]-	169.2	32859911
AllCCS	[M+HCOO]-	168.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin	O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1	4841.8	Standard polar	33892256
(-)-Epigallocatechin	O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1	3219.5	Standard non polar	33892256
(-)-Epigallocatechin	O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1	3218.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1	3235.1	Semi standard non polar	33892256
(-)-Epigallocatechin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	3232.4	Semi standard non polar	33892256
(-)-Epigallocatechin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	3294.9	Semi standard non polar	33892256
(-)-Epigallocatechin,1TMS,isomer #4	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC(O)=C1O	3279.2	Semi standard non polar	33892256
(-)-Epigallocatechin,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O	3277.0	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	3179.7	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #10	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3216.5	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #11	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC(O)=C1O[Si](C)(C)C	3164.0	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	3179.8	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #3	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3194.0	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C=C1O	3197.3	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3114.2	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)=CC(O)=C1O	3144.1	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	3137.7	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3170.5	Semi standard non polar	33892256
(-)-Epigallocatechin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3180.6	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3004.1	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #10	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O)=CC(O[Si](C)(C)C)=C1O	3035.1	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3007.6	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3025.4	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3007.2	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #14	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3056.7	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #2	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)=CC(O)=C1O	3048.2	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	3014.3	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3000.3	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	2977.4	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3094.7	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #7	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3060.0	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2959.7	Semi standard non polar	33892256
(-)-Epigallocatechin,3TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3032.5	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2884.8	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	2966.3	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	2984.0	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	2972.0	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #3	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2942.1	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	2922.6	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	2939.8	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	2920.9	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #7	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3000.2	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3017.3	Semi standard non polar	33892256
(-)-Epigallocatechin,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2985.4	Semi standard non polar	33892256
(-)-Epigallocatechin,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2993.6	Semi standard non polar	33892256
(-)-Epigallocatechin,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2980.0	Semi standard non polar	33892256
(-)-Epigallocatechin,5TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	2950.8	Semi standard non polar	33892256
(-)-Epigallocatechin,5TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	2968.0	Semi standard non polar	33892256
(-)-Epigallocatechin,5TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3012.5	Semi standard non polar	33892256
(-)-Epigallocatechin,6TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3009.0	Semi standard non polar	33892256
(-)-Epigallocatechin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1	3562.8	Semi standard non polar	33892256
(-)-Epigallocatechin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	3536.8	Semi standard non polar	33892256
(-)-Epigallocatechin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	3572.1	Semi standard non polar	33892256
(-)-Epigallocatechin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC(O)=C1O	3599.9	Semi standard non polar	33892256
(-)-Epigallocatechin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C=C1O	3583.1	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	3716.7	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3788.9	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3708.0	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	3710.9	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3769.9	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3746.1	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3643.2	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)=CC(O)=C1O	3679.4	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	3668.1	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3698.6	Semi standard non polar	33892256
(-)-Epigallocatechin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3710.6	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3750.7	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3798.6	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	3753.6	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3831.9	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3779.1	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3785.5	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3775.1	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	3767.2	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3750.3	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3748.4	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3832.5	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3782.3	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3762.2	Semi standard non polar	33892256
(-)-Epigallocatechin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3814.9	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3879.3	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	3888.2	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3905.7	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3910.1	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3895.7	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	3856.2	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3901.2	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3863.9	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3878.6	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3951.7	Semi standard non polar	33892256
(-)-Epigallocatechin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3910.5	Semi standard non polar	33892256
(-)-Epigallocatechin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4073.2	Semi standard non polar	33892256
(-)-Epigallocatechin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4045.0	Semi standard non polar	33892256
(-)-Epigallocatechin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4010.1	Semi standard non polar	33892256
(-)-Epigallocatechin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4023.4	Semi standard non polar	33892256
(-)-Epigallocatechin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4071.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (-)-Epigallocatechin GC-EI-TOF (Non-derivatized)	splash10-0a4i-0978700000-567c7251027c80e91a01	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Epigallocatechin GC-EI-TOF (Non-derivatized)	splash10-0a4i-0967700000-febb7658ba2d5bd6d9b6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Epigallocatechin GC-EI-TOF (Non-derivatized)	splash10-0a4i-0978700000-567c7251027c80e91a01	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (-)-Epigallocatechin GC-EI-TOF (Non-derivatized)	splash10-0a4i-0967700000-febb7658ba2d5bd6d9b6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0940000000-a9630fe8d1a042f59c2a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin GC-MS (5 TMS) - 70eV, Positive	splash10-0udi-3110049000-8b1040defcae8063c769	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin ESI-TOF 10V, Negative-QTOF	splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin ESI-TOF 30V, Negative-QTOF	splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin ESI-TOF , Negative-QTOF	splash10-0pb9-0019003000-c4d2b02a82d1cf14714e	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin ESI-TOF 20V, Negative-QTOF	splash10-0pb9-0019003000-c4d2b02a82d1cf14714e	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin ESI-TOF 10V, Negative-QTOF	splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin ESI-TOF 30V, Negative-QTOF	splash10-002r-0910000000-8dfe0ba4e2ec1225213f	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin ESI-TOF , Negative-QTOF	splash10-0pb9-0019003000-c4d2b02a82d1cf14714e	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin ESI-TOF 20V, Negative-QTOF	splash10-00p0-0951000000-95142c4b42b35c4bdac9	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin DI-ESI-qTof , Positive-QTOF	splash10-000i-0900000000-4e9ebbe814af2f8c284d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin DI-ESI-qTof , Negative-QTOF	splash10-05r0-0913000000-be7d3c4d9b40f51414e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin LC-ESI-ITFT , negative-QTOF	splash10-0a4i-0529000000-0036b0386a7ade78fcac	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin Linear Ion Trap , negative-QTOF	splash10-00vi-0690000000-702c5a1e065692895b3a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin Linear Ion Trap , negative-QTOF	splash10-00vi-0690000000-7844ed1a917693a67b37	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin LC-ESI-TOF , negative-QTOF	splash10-0a4i-0029000000-82c2dfbbc69b748bc6f3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin LC-ESI-TOF , negative-QTOF	splash10-002r-0910000000-8dfe0ba4e2ec1225213f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin LC-ESI-TOF , negative-QTOF	splash10-00p0-0951000000-95142c4b42b35c4bdac9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-c79003b472daf421e492	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin Linear Ion Trap , positive-QTOF	splash10-000i-0910000000-f92cf1606a46a5b16f4f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin Linear Ion Trap , positive-QTOF	splash10-000i-0910000000-2026f33ac95d368b5268	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 10V, Positive-QTOF	splash10-0a4r-0729000000-fffbd456b9b51c7d0274	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 20V, Positive-QTOF	splash10-000i-0911000000-203a6a86214265bc09e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 40V, Positive-QTOF	splash10-00ds-2900000000-023b154fc2d731ecee10	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 10V, Negative-QTOF	splash10-0a4i-0219000000-db1826421845ecab1485	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 20V, Negative-QTOF	splash10-05n0-0922000000-86fb5a0b2fc660815604	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 40V, Negative-QTOF	splash10-056r-2910000000-2375ce05cd5da757763c	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 127	10725114	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 127	11353745	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 127	20080030	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 127	11530986	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1539701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:16131288 ]
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. [PubMed:12375264 ]
Davies SL, Bozzo J: Spotlight on tNOX: a tumor-selective target for cancer therapies. Drug News Perspect. 2006 May;19(4):223-5. [PubMed:16823496 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (-)-Epigallocatechin (HMDB0038361)

MOL for HMDB0038361 ((-)-Epigallocatechin)

3D MOL for HMDB0038361 ((-)-Epigallocatechin)

3D SDF for HMDB0038361 ((-)-Epigallocatechin)

3D-SDF for HMDB0038361 ((-)-Epigallocatechin)

PDB for HMDB0038361 ((-)-Epigallocatechin)

3D PDB for HMDB0038361 ((-)-Epigallocatechin)

SMILES for HMDB0038361 ((-)-Epigallocatechin)

INCHI for HMDB0038361 ((-)-Epigallocatechin)

Structure for HMDB0038361 ((-)-Epigallocatechin)

3D Structure for HMDB0038361 ((-)-Epigallocatechin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra