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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:43:54 UTC

Update Date

2021-09-23 03:43:54 UTC

HMDB ID

HMDB0301928

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epicatechin-(4beta->6)-catechin 3-gallate

Description

Epicatechin-(4beta->6)-catechin 3-gallate is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids 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->6)-catechin 3-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin-(4beta->6)-catechin 3-gallate can be found in common grape, which makes epicatechin-(4beta->6)-catechin 3-gallate a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212152D          

 53 59  0  0  0  0            999 V2000
   -3.3935    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    3.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    3.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5356    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    5.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    4.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    5.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    5.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    3.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5098   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2243    2.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9388    1.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9388    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    1.7974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0809    0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098   -1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6532    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3677    3.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0822    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7966    1.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6532    5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6532    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9388    4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9388    5.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0822    5.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0822    3.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6532    6.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    4.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243    3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
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 16 17  1  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
  2 21  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 30 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 31  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  1  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 28 53  1  6  0  0  0
 29 34  1  6  0  0  0
 38 34  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 31  3  1  1  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 48  1  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

HMDB0301928
     RDKit          3D
Epicatechin-(4beta->6)-catechin 3-gallate
 83 89  0  0  0  0  0  0  0  0999 V2000
   -2.3909   -1.0447   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -1.0557   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.0951    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.8901    0.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5521    0.6305    1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5445   -0.1540    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -1.4977    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.1805    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.1911    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.5379   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.1925   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.4718   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    1.8186   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    0.4644   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.5016   -2.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.1859   -3.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -1.7067   -2.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8494   -1.4828   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -1.7926   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -1.5648   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3016   -1.0379   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9386    3.0027    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3212   -3.9491   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2726    5.8055    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    5.0014    2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    2.8467   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 80  1  0
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 52 82  1  0
 53 83  1  0
M  END


  Mrv0541 02241212152D          

 53 59  0  0  0  0            999 V2000
   -3.3935    3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0301928

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O16/c38-16-9-22(43)29-28(10-16)52-35(14-2-4-19(40)21(42)6-14)36(53-37(50)15-7-24(45)33(49)25(46)8-15)31(29)30-23(44)12-27-17(32(30)48)11-26(47)34(51-27)13-1-3-18(39)20(41)5-13/h1-10,12,26,31,34-36,38-49H,11H2/t26?,31-,34-,35-,36-/m1/s1

> <INCHI_KEY>
TVPXEVSMCUYBHB-OEOLRUAKSA-N

> <FORMULA>
C37H30O16

> <MOLECULAR_WEIGHT>
730.6245

> <EXACT_MASS>
730.153384912

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.03332762135767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.700348897333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.773669175610335

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.009530767277248

> <JCHEM_PKA_STRONGEST_BASIC>
-5.485687726498999

> <JCHEM_POLAR_SURFACE_AREA>
287.52

> <JCHEM_REFRACTIVITY>
182.27270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301928
     RDKit          3D
Epicatechin-(4beta->6)-catechin 3-gallate
 83 89  0  0  0  0  0  0  0  0999 V2000
   -2.3909   -1.0447   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -1.0557   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.0951    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.8901    0.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5521    0.6305    1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5445   -0.1540    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -1.4977    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.1805    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.1911    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.5379   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.1925   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.4718   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9580   -0.5016   -2.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9386    3.0027    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0314   -2.0536   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 55  1  1
  8 56  1  0
  9 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  6
 19 64  1  0
 20 65  1  0
 22 66  1  0
 24 67  1  0
 25 68  1  0
 29 69  1  0
 30 70  1  0
 32 71  1  0
 33 72  1  0
 36 73  1  6
 38 74  1  0
 39 75  1  0
 41 76  1  0
 43 77  1  0
 44 78  1  0
 46 79  1  0
 48 80  1  0
 50 81  1  0
 52 82  1  0
 53 83  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  C   UNK     0      -6.335   7.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.668   6.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.668   4.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.335   4.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.001   4.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.001   6.365   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.667   7.135   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.667   4.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.334   4.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.334   6.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.000   7.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.334   9.445   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.000   8.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.334   6.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.667   7.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.667   8.675   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.001   9.445   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.335   2.515   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.334  10.985   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.000   4.055   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.002   7.135   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.285   1.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.619   1.045   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.619  -0.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.285  -1.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.951  -0.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.951   1.045   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.619   4.125   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.952   3.355   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.952   1.815   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.285   3.355   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.618   1.815   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.285  -2.805   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -14.286   4.125   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.620   6.435   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.953   5.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.953   4.125   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.620   3.355   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.286   5.665   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -18.287   6.435   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -18.287   3.355   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.286  10.285   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.620   9.515   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.620   7.975   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.286   7.205   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.952   7.975   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.952   9.515   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -16.953  10.285   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -16.953   7.205   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.286  11.825   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -11.619   7.205   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.285   7.975   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -11.619   5.665   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    8    6                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    4                                                            
CONECT   19   12                                                            
CONECT   20    9                                                            
CONECT   21    2                                                            
CONECT   22   27   23   31                                                  
CONECT   23   24   30   22                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   22   26   32                                                  
CONECT   28   29   31   53                                                  
CONECT   29   28   30   34                                                  
CONECT   30   23   29                                                       
CONECT   31   22   28    3                                                  
CONECT   32   27                                                            
CONECT   33   25                                                            
CONECT   34   29   38   39                                                  
CONECT   35   36   39                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   41                                                  
CONECT   38   34   37                                                       
CONECT   39   34   35                                                       
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   43   47   50                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   42   46                                                       
CONECT   48   43                                                            
CONECT   49   44                                                            
CONECT   50   42                                                            
CONECT   51   46   52   53                                                  
CONECT   52   51                                                            
CONECT   53   28   51                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

COMPND    HMDB0301928
HETATM    1  O1  UNL     1      -2.391  -1.045  -1.500  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.000  -1.056  -0.402  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.648  -0.095   0.532  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.649   0.890   0.322  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.552   0.630   1.287  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.545  -0.154   0.610  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.717  -1.498   0.834  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.128  -2.180   1.706  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.736  -2.191   0.195  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.588  -1.538  -0.674  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.438  -0.193  -0.918  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.421   0.472  -0.272  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.222   1.819  -0.475  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.373   0.464  -1.856  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.958  -0.502  -2.834  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.997   0.186  -3.503  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.529  -1.707  -2.168  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.849  -1.483  -1.537  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.020  -1.793  -2.182  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.238  -1.565  -1.546  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.302  -1.038  -0.288  1.00  0.00           C  
HETATM   22  O6  UNL     1       9.495  -0.794   0.384  1.00  0.00           O  
HETATM   23  C17 UNL     1       7.129  -0.729   0.355  1.00  0.00           C  
HETATM   24  O7  UNL     1       7.165  -0.194   1.630  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.919  -0.953  -0.270  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.593  -2.299  -1.283  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.030   1.794   1.954  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.314   1.731   2.502  1.00  0.00           C  
HETATM   29  O9  UNL     1       2.048   0.556   2.409  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.829   2.844   3.128  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.137   4.028   3.243  1.00  0.00           C  
HETATM   32  O10 UNL     1       1.712   5.107   3.884  1.00  0.00           O  
HETATM   33  C23 UNL     1      -0.129   4.094   2.704  1.00  0.00           C  
HETATM   34  C24 UNL     1      -0.671   2.972   2.063  1.00  0.00           C  
HETATM   35  O11 UNL     1      -1.939   3.003   1.510  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.189   2.275   0.328  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.630   2.357   0.023  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.590   2.193   0.997  1.00  0.00           C  
HETATM   39  C28 UNL     1      -5.942   2.270   0.706  1.00  0.00           C  
HETATM   40  C29 UNL     1      -6.377   2.519  -0.594  1.00  0.00           C  
HETATM   41  O12 UNL     1      -7.731   2.597  -0.891  1.00  0.00           O  
HETATM   42  C30 UNL     1      -5.422   2.684  -1.571  1.00  0.00           C  
HETATM   43  O13 UNL     1      -5.876   2.934  -2.877  1.00  0.00           O  
HETATM   44  C31 UNL     1      -4.086   2.602  -1.254  1.00  0.00           C  
HETATM   45  C32 UNL     1      -4.031  -2.054  -0.152  1.00  0.00           C  
HETATM   46  C33 UNL     1      -4.346  -2.982  -1.118  1.00  0.00           C  
HETATM   47  C34 UNL     1      -5.321  -3.949  -0.914  1.00  0.00           C  
HETATM   48  O14 UNL     1      -5.634  -4.883  -1.891  1.00  0.00           O  
HETATM   49  C35 UNL     1      -6.005  -3.990   0.294  1.00  0.00           C  
HETATM   50  O15 UNL     1      -6.972  -4.972   0.456  1.00  0.00           O  
HETATM   51  C36 UNL     1      -5.686  -3.059   1.255  1.00  0.00           C  
HETATM   52  O16 UNL     1      -6.364  -3.094   2.462  1.00  0.00           O  
HETATM   53  C37 UNL     1      -4.707  -2.093   1.042  1.00  0.00           C  
HETATM   54  H1  UNL     1      -1.262   0.676  -0.721  1.00  0.00           H  
HETATM   55  H2  UNL     1      -0.910  -0.051   2.119  1.00  0.00           H  
HETATM   56  H3  UNL     1      -0.003  -3.167   1.872  1.00  0.00           H  
HETATM   57  H4  UNL     1       1.865  -3.260   0.380  1.00  0.00           H  
HETATM   58  H5  UNL     1       1.794   2.368  -1.083  1.00  0.00           H  
HETATM   59  H6  UNL     1       4.238   0.923  -1.295  1.00  0.00           H  
HETATM   60  H7  UNL     1       2.902   1.325  -2.379  1.00  0.00           H  
HETATM   61  H8  UNL     1       3.219  -0.753  -3.606  1.00  0.00           H  
HETATM   62  H9  UNL     1       5.303  -0.333  -4.289  1.00  0.00           H  
HETATM   63  H10 UNL     1       4.699  -2.483  -2.970  1.00  0.00           H  
HETATM   64  H11 UNL     1       7.025  -2.210  -3.173  1.00  0.00           H  
HETATM   65  H12 UNL     1       9.147  -1.815  -2.070  1.00  0.00           H  
HETATM   66  H13 UNL     1      10.405  -0.978   0.018  1.00  0.00           H  
HETATM   67  H14 UNL     1       6.300   0.036   2.109  1.00  0.00           H  
HETATM   68  H15 UNL     1       5.026  -0.685   0.298  1.00  0.00           H  
HETATM   69  H16 UNL     1       2.962   0.472   2.785  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.830   2.808   3.560  1.00  0.00           H  
HETATM   71  H18 UNL     1       2.273   5.806   3.401  1.00  0.00           H  
HETATM   72  H19 UNL     1      -0.719   5.001   2.766  1.00  0.00           H  
HETATM   73  H20 UNL     1      -1.664   2.847  -0.494  1.00  0.00           H  
HETATM   74  H21 UNL     1      -4.330   1.997   2.025  1.00  0.00           H  
HETATM   75  H22 UNL     1      -6.715   2.146   1.447  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.984   2.779  -1.851  1.00  0.00           H  
HETATM   77  H24 UNL     1      -5.164   3.054  -3.586  1.00  0.00           H  
HETATM   78  H25 UNL     1      -3.367   2.736  -2.045  1.00  0.00           H  
HETATM   79  H26 UNL     1      -3.842  -2.996  -2.082  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.183  -4.913  -2.785  1.00  0.00           H  
HETATM   81  H28 UNL     1      -7.534  -5.117   1.262  1.00  0.00           H  
HETATM   82  H29 UNL     1      -7.079  -3.751   2.698  1.00  0.00           H  
HETATM   83  H30 UNL     1      -4.518  -1.400   1.849  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   36   54
CONECT    5    6   27   55
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   56
CONECT    9   10   10   57
CONECT   10   11   26
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   58
CONECT   14   15   59   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   26   63
CONECT   18   19   19   25
CONECT   19   20   64
CONECT   20   21   21   65
CONECT   21   22   23
CONECT   22   66
CONECT   23   24   25   25
CONECT   24   67
CONECT   25   68
CONECT   27   28   28   34
CONECT   28   29   30
CONECT   29   69
CONECT   30   31   31   70
CONECT   31   32   33
CONECT   32   71
CONECT   33   34   34   72
CONECT   34   35
CONECT   35   36
CONECT   36   37   73
CONECT   37   38   38   44
CONECT   38   39   74
CONECT   39   40   40   75
CONECT   40   41   42
CONECT   41   76
CONECT   42   43   44   44
CONECT   43   77
CONECT   44   78
CONECT   45   46   46   53
CONECT   46   47   79
CONECT   47   48   49   49
CONECT   48   80
CONECT   49   50   51
CONECT   50   81
CONECT   51   52   53   53
CONECT   52   82
CONECT   53   83
END

HMDB0301928
     RDKit          3D
Epicatechin-(4beta->6)-catechin 3-gallate
 83 89  0  0  0  0  0  0  0  0999 V2000
   -2.3909   -1.0447   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -1.0557   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.0951    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.8901    0.3220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5521    0.6305    1.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5445   -0.1540    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -1.4977    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.1805    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.1911    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -1.5379   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.1925   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.4718   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    1.8186   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    0.4644   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.5016   -2.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.1859   -3.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -1.7067   -2.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8494   -1.4828   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -1.7926   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -1.5648   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3016   -1.0379   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955   -0.7943    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291   -0.7291    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -0.1939    1.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.9525   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -2.2992   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    1.7935    1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.7309    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    0.5564    2.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    2.8436    3.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    4.0277    3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    5.1070    3.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6713    2.9718    2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    3.0027    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    2.2745    0.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6300    2.3570    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901    2.1927    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    2.2699    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    2.5187   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    2.5969   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    2.6838   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    2.9340   -2.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    2.6021   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -2.0536   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -2.9821   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212   -3.9491   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342   -4.8827   -1.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055   -3.9902    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9718   -4.9718    0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861   -3.0589    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3643   -3.0940    2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -2.0934    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    0.6764   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.0507    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -3.1668    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -3.2598    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.3678   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.9225   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    1.3245   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -0.7526   -3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025   -0.3334   -4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -2.4828   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -2.2096   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475   -1.8152   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -0.9777    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.0358    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.6850    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    0.4715    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    2.8085    3.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    5.8055    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    5.0014    2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    2.8467   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    1.9975    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7148    2.1455    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9844    2.7795   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640    3.0536   -3.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    2.7365   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -2.9962   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -4.9135   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5341   -5.1171    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790   -3.7511    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -1.4001    1.8491 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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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-4-[(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Epicatechin-(4b->6)-catechin 3-gallate	Generator
Epicatechin-(4b->6)-catechin 3-gallic acid	Generator
Epicatechin-(4beta->6)-catechin 3-gallic acid	Generator
Epicatechin-(4β->6)-catechin 3-gallate	Generator
Epicatechin-(4β->6)-catechin 3-gallic acid	Generator

Chemical Formula

C₃₇H₃₀O₁₆

Average Molecular Weight

730.6245

Monoisotopic Molecular Weight

730.153384912

IUPAC Name

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O

InChI Identifier

InChI=1S/C37H30O16/c38-16-9-22(43)29-28(10-16)52-35(14-2-4-19(40)21(42)6-14)36(53-37(50)15-7-24(45)33(49)25(46)8-15)31(29)30-23(44)12-27-17(32(30)48)11-26(47)34(51-27)13-1-3-18(39)20(41)5-13/h1-10,12,26,31,34-36,38-49H,11H2/t26?,31-,34-,35-,36-/m1/s1

InChI Key

TVPXEVSMCUYBHB-OEOLRUAKSA-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
Proanthocyanidin
Catechin gallate
Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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
logP	3.34	ALOGPS
logP	4.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	287.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	182.27 m³·mol⁻¹	ChemAxon
Polarizability	71.03 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
AllCCS	[M+H]+	261.782	32859911
AllCCS	[M+H-H2O]+	261.062	32859911
AllCCS	[M+Na]+	262.582	32859911
AllCCS	[M+NH4]+	262.409	32859911
AllCCS	[M-H]-	252.259	32859911
AllCCS	[M+Na-2H]-	255.165	32859911
AllCCS	[M+HCOO]-	258.486	32859911
DeepCCS	[M-2H]-	283.289	30932474
DeepCCS	[M+Na]+	257.309	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 10V, Positive-QTOF	splash10-0in9-0510390800-fcb3ef20e237ee3539ab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 20V, Positive-QTOF	splash10-0a4i-0963822100-be98241f5a931ea1a8cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 40V, Positive-QTOF	splash10-0f6x-0791010000-4a767cecb3b51dbc8508	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 10V, Negative-QTOF	splash10-004i-0400020900-8839a9c3cb70d0ba837e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 20V, Negative-QTOF	splash10-0fbi-0920012100-2019ac0334b68b63824a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 40V, Negative-QTOF	splash10-0fvi-0910100000-462b5f451a11f5f80955	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 10V, Positive-QTOF	splash10-03e9-0000061900-19839c53b891e2fad3d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 20V, Positive-QTOF	splash10-03e9-0020295400-0a791d11ad085002e2ed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 40V, Positive-QTOF	splash10-0fk9-1940118400-ced52c2a32c3e5e39a37	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 10V, Negative-QTOF	splash10-004i-0100000900-40d599f9dcccaca9135d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 20V, Negative-QTOF	splash10-0h00-0100119500-327584995ff1b26b7168	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin-(4beta->6)-catechin 3-gallate 40V, Negative-QTOF	splash10-004i-0630049100-d50b393dc9d7f09b711d	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001636

KNApSAcK ID

Not Available

Chemspider ID

59696209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

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

Not Available

Showing metabocard for Epicatechin-(4beta->6)-catechin 3-gallate (HMDB0301928)

MOL for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

3D MOL for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

3D SDF for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

3D-SDF for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

PDB for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

3D PDB for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

SMILES for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

INCHI for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

Structure for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

3D Structure for HMDB0301928 (Epicatechin-(4beta->6)-catechin 3-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra