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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:42:54 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039303

Secondary Accession Numbers

HMDB39303

Metabolite Identification

Common Name

Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate

Description

Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make epicatechin-(4beta->8)-epigallocatechin 3-O-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate.

Structure

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


  Mrv0541 02241207482D          

 54 60  0  0  0  0            999 V2000
    1.3494   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3494    0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    0.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0039303
     RDKit          3D
Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate
 84 90  0  0  0  0  0  0  0  0999 V2000
   -5.0792   -0.3187   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241207482D          

 54 60  0  0  0  0            999 V2000
    1.3494   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7909   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9623    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039303

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2

> <INCHI_KEY>
BUOLDWJIICQRBU-UHFFFAOYSA-N

> <FORMULA>
C37H30O17

> <MOLECULAR_WEIGHT>
746.6239

> <EXACT_MASS>
746.148299534

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63423821969097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.396783575666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.753145079773205

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.001656599351564

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216193185932991

> <JCHEM_POLAR_SURFACE_AREA>
307.75

> <JCHEM_REFRACTIVITY>
184.2536

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039303
     RDKit          3D
Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate
 84 90  0  0  0  0  0  0  0  0999 V2000
   -5.0792   -0.3187   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    0.6903   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    0.4214    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.8434    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.4795    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.3966    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -1.7197    3.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -2.1131    4.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -1.6632    4.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.2782    3.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -1.2355    4.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.9448    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -0.5595    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.7509    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    1.8286    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4403    3.0477    2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    4.2086    2.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2440   -0.3584   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.0396   -2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.5416   -3.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.8371   -3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    1.4284   -5.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5712   -0.0448   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -0.7981    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.8772   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3453   -0.6991    0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.8686   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.1395   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -3.3657   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -4.5108   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -5.7111   -0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6263   -3.2505   -3.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -3.2007   -4.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -2.1279   -2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836    1.9968   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    3.0658    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    4.3302    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    5.3937    1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    4.5587   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9221    5.8356   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536    3.4979   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542    3.7378   -1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3728    2.2373   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3808   -2.5770   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8419    1.4207   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  6  7  2  0
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 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
  2 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 36  4  1  0
 45 37  1  0
 54 46  1  0
 34  6  1  0
 32 13  1  0
 21 14  1  0
 31 24  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  8 58  1  0
  9 59  1  0
 11 60  1  0
 13 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 36 74  1  0
 38 75  1  0
 40 76  1  0
 42 77  1  0
 44 78  1  0
 45 79  1  0
 47 80  1  0
 49 81  1  0
 51 82  1  0
 53 83  1  0
 54 84  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.519  -2.943   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.519  -1.223   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.167  -0.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.167   1.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.519   1.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.865   1.103   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.215   1.843   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.480   7.117   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.619   5.521   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.215   4.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.215   3.069   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.567   2.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.567   0.738   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.167   4.174   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.059   3.313   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.059   1.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.408   0.982   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.758   1.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.104   1.103   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.456   1.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.456   3.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.408   4.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.758   3.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.104   4.174   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.104   5.644   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.164  -1.717   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.634  -2.575   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.984  -1.717   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.210  -2.575   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.210  -4.048   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.562  -4.786   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.911  -4.048   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.911  -2.575   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.562  -1.717   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.562  -0.244   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.865  -0.488   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.215  -1.223   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.685   1.103   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.984  -4.786   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.634  -4.048   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.164  -4.786   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.164  -6.379   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.188  -7.117   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.534  -6.379   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.884  -7.117   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.188  -4.048   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.534  -4.786   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.884  -4.048   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.263  -4.786   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.567   5.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.916   4.539   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.263   5.400   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.916   3.069   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.263   2.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   14                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   53                                                  
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16    4   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   24                                                       
CONECT   22   15   23                                                       
CONECT   23   18   22   24                                                  
CONECT   24   21   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28   40                                                  
CONECT   28   19   27   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34                                                            
CONECT   36    2    6   37                                                  
CONECT   37   36                                                            
CONECT   38   20                                                            
CONECT   39   30   40                                                       
CONECT   40   27   39   41                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44                                                            
CONECT   46   41   47                                                       
CONECT   47   44   46   48                                                  
CONECT   48   47                                                            
CONECT   49   32                                                            
CONECT   50   10   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   12   51   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

COMPND    HMDB0039303
HETATM    1  O1  UNL     1      -5.079  -0.319  -0.780  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.548   0.690  -0.196  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.364   0.421   0.439  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.770  -0.843   0.455  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.633  -1.479   1.795  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.305  -1.397   2.411  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.171  -1.720   3.743  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.314  -2.113   4.444  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.043  -1.663   4.387  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.180  -1.278   3.720  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.391  -1.235   4.422  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.088  -0.945   2.377  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.288  -0.559   1.690  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.899   0.751   1.954  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.338   1.829   2.571  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.055   1.911   3.059  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.157   2.977   2.723  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.440   3.048   2.292  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.166   4.209   2.483  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.976   1.940   1.670  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.215   0.821   1.508  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.726  -0.340   0.871  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.909  -0.973  -0.109  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.244  -0.358  -1.416  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.328  -0.040  -2.395  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.672   0.542  -3.597  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.005   0.837  -3.879  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.318   1.428  -5.116  1.00  0.00           O  
HETATM   29  C21 UNL     1       5.938   0.533  -2.927  1.00  0.00           C  
HETATM   30  O9  UNL     1       7.270   0.808  -3.163  1.00  0.00           O  
HETATM   31  C22 UNL     1       5.571  -0.045  -1.737  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.415  -0.798   0.215  1.00  0.00           C  
HETATM   33  O10 UNL     1       1.726  -1.877  -0.286  1.00  0.00           O  
HETATM   34  C24 UNL     1      -0.140  -1.010   1.754  1.00  0.00           C  
HETATM   35  O11 UNL     1      -0.345  -0.699   0.418  1.00  0.00           O  
HETATM   36  C25 UNL     1      -1.474  -0.869  -0.346  1.00  0.00           C  
HETATM   37  C26 UNL     1      -1.407  -2.140  -1.106  1.00  0.00           C  
HETATM   38  C27 UNL     1      -1.107  -3.366  -0.579  1.00  0.00           C  
HETATM   39  C28 UNL     1      -1.062  -4.511  -1.355  1.00  0.00           C  
HETATM   40  O12 UNL     1      -0.756  -5.711  -0.762  1.00  0.00           O  
HETATM   41  C29 UNL     1      -1.320  -4.475  -2.703  1.00  0.00           C  
HETATM   42  O13 UNL     1      -1.277  -5.629  -3.495  1.00  0.00           O  
HETATM   43  C30 UNL     1      -1.626  -3.250  -3.261  1.00  0.00           C  
HETATM   44  O14 UNL     1      -1.888  -3.201  -4.617  1.00  0.00           O  
HETATM   45  C31 UNL     1      -1.666  -2.128  -2.485  1.00  0.00           C  
HETATM   46  C32 UNL     1      -5.184   1.997  -0.231  1.00  0.00           C  
HETATM   47  C33 UNL     1      -4.597   3.066   0.402  1.00  0.00           C  
HETATM   48  C34 UNL     1      -5.154   4.330   0.396  1.00  0.00           C  
HETATM   49  O15 UNL     1      -4.544   5.394   1.041  1.00  0.00           O  
HETATM   50  C35 UNL     1      -6.341   4.559  -0.259  1.00  0.00           C  
HETATM   51  O16 UNL     1      -6.922   5.836  -0.276  1.00  0.00           O  
HETATM   52  C36 UNL     1      -6.954   3.498  -0.904  1.00  0.00           C  
HETATM   53  O17 UNL     1      -8.154   3.738  -1.564  1.00  0.00           O  
HETATM   54  C37 UNL     1      -6.373   2.237  -0.883  1.00  0.00           C  
HETATM   55  H1  UNL     1      -3.471  -1.509  -0.135  1.00  0.00           H  
HETATM   56  H2  UNL     1      -3.416  -1.093   2.483  1.00  0.00           H  
HETATM   57  H3  UNL     1      -2.863  -2.585   1.708  1.00  0.00           H  
HETATM   58  H4  UNL     1      -2.247  -2.358   5.420  1.00  0.00           H  
HETATM   59  H5  UNL     1       0.110  -1.935   5.455  1.00  0.00           H  
HETATM   60  H6  UNL     1       3.268  -0.947   4.076  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.089  -1.309   2.112  1.00  0.00           H  
HETATM   62  H8  UNL     1       0.363   1.288   3.051  1.00  0.00           H  
HETATM   63  H9  UNL     1       2.692   3.842   3.225  1.00  0.00           H  
HETATM   64  H10 UNL     1       5.142   4.921   1.771  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.023   1.962   1.310  1.00  0.00           H  
HETATM   66  H12 UNL     1       4.143  -2.057  -0.081  1.00  0.00           H  
HETATM   67  H13 UNL     1       2.279  -0.260  -2.221  1.00  0.00           H  
HETATM   68  H14 UNL     1       2.946   0.791  -4.361  1.00  0.00           H  
HETATM   69  H15 UNL     1       6.263   1.654  -5.355  1.00  0.00           H  
HETATM   70  H16 UNL     1       7.665   1.223  -3.985  1.00  0.00           H  
HETATM   71  H17 UNL     1       6.313  -0.287  -0.980  1.00  0.00           H  
HETATM   72  H18 UNL     1       2.083   0.118  -0.293  1.00  0.00           H  
HETATM   73  H19 UNL     1       2.381  -2.577  -0.526  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.538   0.009  -1.056  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.895  -3.445   0.478  1.00  0.00           H  
HETATM   76  H22 UNL     1      -0.557  -5.792   0.227  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.049  -6.494  -3.037  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.850  -4.047  -5.158  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.904  -1.162  -2.915  1.00  0.00           H  
HETATM   80  H26 UNL     1      -3.659   2.972   0.940  1.00  0.00           H  
HETATM   81  H27 UNL     1      -4.945   6.317   1.044  1.00  0.00           H  
HETATM   82  H28 UNL     1      -7.809   5.956  -0.775  1.00  0.00           H  
HETATM   83  H29 UNL     1      -8.596   2.955  -2.032  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.842   1.421  -1.379  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   46
CONECT    3    4
CONECT    4    5   36   55
CONECT    5    6   56   57
CONECT    6    7    7   34
CONECT    7    8    9
CONECT    8   58
CONECT    9   10   10   59
CONECT   10   11   12
CONECT   11   60
CONECT   12   13   34   34
CONECT   13   14   32   61
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   62
CONECT   17   18   18   63
CONECT   18   19   20
CONECT   19   64
CONECT   20   21   21   65
CONECT   21   22
CONECT   22   23
CONECT   23   24   32   66
CONECT   24   25   25   31
CONECT   25   26   67
CONECT   26   27   27   68
CONECT   27   28   29
CONECT   28   69
CONECT   29   30   31   31
CONECT   30   70
CONECT   31   71
CONECT   32   33   72
CONECT   33   73
CONECT   34   35
CONECT   35   36
CONECT   36   37   74
CONECT   37   38   38   45
CONECT   38   39   75
CONECT   39   40   41   41
CONECT   40   76
CONECT   41   42   43
CONECT   42   77
CONECT   43   44   45   45
CONECT   44   78
CONECT   45   79
CONECT   46   47   47   54
CONECT   47   48   80
CONECT   48   49   50   50
CONECT   49   81
CONECT   50   51   52
CONECT   51   82
CONECT   52   53   54   54
CONECT   53   83
CONECT   54   84
END

HMDB0039303
     RDKit          3D
Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate
 84 90  0  0  0  0  0  0  0  0999 V2000
   -5.0792   -0.3187   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    0.6903   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    0.4214    0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.8434    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.4795    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.3966    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -1.7197    3.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -2.1131    4.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -1.6632    4.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.2782    3.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -1.2355    4.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.9448    2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -0.5595    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.7509    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    1.8286    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.9107    3.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    2.9765    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    3.0477    2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657    4.2086    2.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    1.9399    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    0.8213    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.3404    0.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.9728   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -0.3584   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.0396   -2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.5416   -3.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.8371   -3.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    1.4284   -5.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    0.5329   -2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    0.8085   -3.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -0.0448   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -0.7981    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.8772   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.0100    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -0.6991    0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.8686   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.1395   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -3.3657   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -4.5108   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -5.7111   -0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -4.4748   -2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -5.6286   -3.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -3.2505   -3.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -3.2007   -4.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -2.1279   -2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836    1.9968   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    3.0658    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    4.3302    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    5.3937    1.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    4.5587   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9221    5.8356   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536    3.4979   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542    3.7378   -1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3728    2.2373   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -1.5093   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -1.0934    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -2.5848    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -2.3575    5.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -1.9355    5.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -0.9468    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -1.3089    2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    1.2881    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    3.8418    3.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    4.9207    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    1.9623    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -2.0565   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -0.2599   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    0.7905   -4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    1.6543   -5.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6652    1.2229   -3.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -0.2866   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    0.1179   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -2.5770   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    0.0089   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -3.4449    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -5.7920    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -6.4935   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -4.0471   -5.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -1.1615   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    2.9715    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    6.3174    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8085    5.9557   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5959    2.9551   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8419    1.4207   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epicatechin-(4b->8)-epigallocatechin 3-O-gallate	Generator
Epicatechin-(4b->8)-epigallocatechin 3-O-gallic acid	Generator
Epicatechin-(4beta->8)-epigallocatechin 3-O-gallic acid	Generator
Epicatechin-(4β->8)-epigallocatechin 3-O-gallate	Generator
Epicatechin-(4β->8)-epigallocatechin 3-O-gallic acid	Generator
Epicatechin(4b->8)epigallocatechin 3-O-gallate	HMDB
8-[2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Catechin-(4a->8)-epigallocatechin 3'-gallate	Generator
Catechin-(4a->8)-epigallocatechin 3'-gallic acid	Generator
Catechin-(4alpha->8)-epigallocatechin 3'-gallic acid	Generator
Catechin-(4α->8)-epigallocatechin 3'-gallate	Generator
Catechin-(4α->8)-epigallocatechin 3'-gallic acid	Generator

Chemical Formula

C₃₇H₃₀O₁₇

Average Molecular Weight

746.6239

Monoisotopic Molecular Weight

746.148299534

IUPAC Name

8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

126715-89-7

SMILES

OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2

InChI Key

BUOLDWJIICQRBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039303)
Cell membrane (HMDB: HMDB0039303)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039303)

Source

Exogenous

Exogenous (HMDB: HMDB0039303)

Food

Food (HMDB: HMDB0039303)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039303)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039303)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.2	ALOGPS
logP	4.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	307.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.25 m³·mol⁻¹	ChemAxon
Polarizability	70.63 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	248.896	30932474
DeepCCS	[M-H]-	247.24	30932474
DeepCCS	[M-2H]-	281.273	30932474
DeepCCS	[M+Na]+	255.053	30932474
AllCCS	[M+H]+	263.1	32859911
AllCCS	[M+H-H2O]+	262.4	32859911
AllCCS	[M+NH4]+	263.6	32859911
AllCCS	[M+Na]+	263.8	32859911
AllCCS	[M-H]-	256.1	32859911
AllCCS	[M+Na-2H]-	259.2	32859911
AllCCS	[M+HCOO]-	262.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.93 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4018 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	141.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1347.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	127.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	101.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	760.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	455.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	990.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	728.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	361.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1417.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	317.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	519.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	588.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	641.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1	9064.0	Standard polar	33892256
Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1	6092.8	Standard non polar	33892256
Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1	7644.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 10V, Positive-QTOF	splash10-004j-0410940600-ba6b9a1a19ba0c812caa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 20V, Positive-QTOF	splash10-0pbi-0972611000-6d247928def08118ec20	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 40V, Positive-QTOF	splash10-0pb9-0691000000-512ad616c505beefd19c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 10V, Negative-QTOF	splash10-0002-0400110900-5638a9aae23af89bdd9b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 20V, Negative-QTOF	splash10-0170-0912201200-8da03866880f41993f8f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 40V, Negative-QTOF	splash10-00or-0910000000-1c064fa91c0eea23cec6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 10V, Positive-QTOF	splash10-004j-0000354900-35139b6363e030937635	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 20V, Positive-QTOF	splash10-002p-0680766900-bcf21aab7d89bcfe8a61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 40V, Positive-QTOF	splash10-00fs-0900848200-fd455d2a64dcf9be2a99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 10V, Negative-QTOF	splash10-0002-0101230900-cf6e1c81ad6fd6b1c324	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 20V, Negative-QTOF	splash10-00os-0900023400-a00a953805a260b06215	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 40V, Negative-QTOF	splash10-00or-1900317300-f4a0d511cc42b37f1260	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018852

KNApSAcK ID

C00056770

Chemspider ID

35014775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14521001

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate (HMDB0039303)

MOL for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

3D MOL for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

3D SDF for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

3D-SDF for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

PDB for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

3D PDB for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

SMILES for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

INCHI for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

Structure for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

3D Structure for HMDB0039303 (Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra