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Showing metabocard for Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate (HMDB0037664)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:55:13 UTC
Update Date2022-03-07 02:55:27 UTC
HMDB IDHMDB0037664
Secondary Accession Numbers
  • HMDB37664
Metabolite Identification
Common NameEpicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate
DescriptionEpicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 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 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate has been detected, but not quantified in, green vegetables. This could make epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 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 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate.
Structure
Data?1563863069
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)


  Mrv0541 05061309552D          

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M  END
Download

3D MOL for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)

HMDB0037664
     RDKit          3D
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicate...
146157  0  0  0  0  0  0  0  0999 V2000
    5.4313    0.6210   -3.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3028    0.1829   -2.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)


  Mrv0541 05061309552D          

 96107  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0037664

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2C2=C(O)C=C(O)C3=C2OC(C(C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C66H50O30/c67-27-16-36(75)48-45(17-27)91-59(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-41(80)55(85)42(81)13-25)52(48)49-38(77)20-46-51(57(49)87)53(63(60(92-46)23-3-6-31(70)35(74)9-23)96-66(90)26-14-43(82)56(86)44(83)15-26)50-37(76)19-32(71)28-18-47(93-64(88)24-10-39(78)54(84)40(79)11-24)58(94-61(28)50)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,58-60,62-63,67-87H,18H2

> <INCHI_KEY>
MHDUITHKUVVZLK-UHFFFAOYSA-N

> <FORMULA>
C66H50O30

> <MOLECULAR_WEIGHT>
1323.0852

> <EXACT_MASS>
1322.23869026

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
126.16174830790409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-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>
4.62

> <JCHEM_LOGP>
9.190194663

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.112388202998604

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635320862675035

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352797571

> <JCHEM_POLAR_SURFACE_AREA>
531.4200000000002

> <JCHEM_REFRACTIVITY>
326.31039999999945

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

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

$$$$
Download

3D-SDF for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)

HMDB0037664
     RDKit          3D
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicate...
146157  0  0  0  0  0  0  0  0999 V2000
    5.4313    0.6210   -3.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    1.0797   -3.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    0.1829   -2.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -1.1740   -2.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -1.4629   -4.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.9989   -3.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -0.1980   -4.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.2740   -5.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    0.1855   -4.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.2286   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    0.2016   -2.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2559    1.2688    3.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    1.2165    4.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046    0.1322    5.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.9701    4.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0905    4.1600    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7465    2.6236    3.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    2.8751    2.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    3.2271    3.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    3.3174    4.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    3.5063    2.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    3.4316    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    3.7101    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    3.6261   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    4.0746    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    4.3665    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    4.1560    3.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    4.5262    4.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    3.8736    3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -0.1486    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.0296    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.6785   -0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.8017   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -2.7810   -2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -3.2767   -3.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -3.2686   -5.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -2.7432   -5.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1572   -2.7390   -6.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -2.2345   -4.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472   -1.7016   -4.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -2.2594   -3.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -2.8960   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -3.6244   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -4.8075    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -5.2250   -0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -5.5090    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -5.1580    2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.195   1.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.662  -6.497   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.720   5.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.528   1.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.138  -7.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.961   7.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.528  -1.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.125  -7.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.354   5.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.862  -5.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.528  -7.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.698  -6.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.369  -7.525   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.897   5.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.176   2.660   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.254   0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.809  -2.608   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.527  -3.556   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.526  -2.786   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.986   1.694   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.195  -0.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.156  -6.177   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.917   4.944   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.528  -5.866   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.158  -6.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.270   3.905   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.284  -1.143   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.193  -2.786   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.862   1.064   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.108  -9.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.399   7.986   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.860  -3.556   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.862  -0.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.601  -8.786   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.595   7.017   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.252  -0.319   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.526  -1.246   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.360   0.287   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.196  -5.866   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.862  -8.176   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.449  -7.570   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.120  -8.870   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.428   5.473   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.707   2.821   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.698  -2.928   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.518   1.855   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.861  -2.786   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.728  -1.783   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.265  -0.959   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.860  -0.476   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.423   0.609   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.235  -2.103   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.955   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.196  -7.406   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.660  -8.892   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.334   4.227   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.797  -0.798   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.861  -1.246   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.680  -4.712   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.676   3.423   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.193  -1.246   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.710  -3.568   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.581   2.177   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.195  -5.096   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.463  -4.968   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.739   3.745   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.791  -0.823   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      18.196   1.834   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       4.584 -10.571   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.639   9.507   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.841  -5.011   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      18.196  -1.246   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.571  -9.931   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      11.033   7.568   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.963   1.376   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       6.379  -2.452   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.329   1.431   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.529  -5.096   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      16.862  -9.716   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      10.989  -7.592   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       6.331 -10.192   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      15.055   6.880   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      16.172   2.345   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      19.529  -8.176   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       9.410 -10.237   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      16.865   4.388   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       5.156  -2.153   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      12.861  -5.866   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       7.296  -3.673   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       9.834   4.991   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       1.174  -4.392   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       6.144   3.262   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      14.195  -3.556   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      11.527  -0.476   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       4.777  -4.823   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      10.112   2.338   0.000  0.00  0.00           O+0
CONECT    1    4   21                                                       
CONECT    2    5   22                                                       
CONECT    3    6   23                                                       
CONECT    4    1   29                                                       
CONECT    5    2   30                                                       
CONECT    6    3   31                                                       
CONECT    7   21   33                                                       
CONECT    8   22   34                                                       
CONECT    9   23   35                                                       
CONECT   10   24   39                                                       
CONECT   11   24   40                                                       
CONECT   12   25   41                                                       
CONECT   13   25   42                                                       
CONECT   14   26   43                                                       
CONECT   15   26   44                                                       
CONECT   16   27   36                                                       
CONECT   17   27   45                                                       
CONECT   18   28   47                                                       
CONECT   19   32   37                                                       
CONECT   20   38   46                                                       
CONECT   21    1    7   58                                                  
CONECT   22    2    8   59                                                  
CONECT   23    3    9   60                                                  
CONECT   24   10   11   64                                                  
CONECT   25   12   13   65                                                  
CONECT   26   14   15   66                                                  
CONECT   27   16   17   67                                                  
CONECT   28   18   32   61                                                  
CONECT   29    4   33   68                                                  
CONECT   30    5   34   69                                                  
CONECT   31    6   35   70                                                  
CONECT   32   19   28   71                                                  
CONECT   33    7   29   72                                                  
CONECT   34    8   30   73                                                  
CONECT   35    9   31   74                                                  
CONECT   36   16   48   75                                                  
CONECT   37   19   50   76                                                  
CONECT   38   20   49   77                                                  
CONECT   39   10   54   78                                                  
CONECT   40   11   54   79                                                  
CONECT   41   12   55   80                                                  
CONECT   42   13   55   81                                                  
CONECT   43   14   56   82                                                  
CONECT   44   15   56   83                                                  
CONECT   45   17   48   91                                                  
CONECT   46   20   51   92                                                  
CONECT   47   18   58   93                                                  
CONECT   48   36   45   52                                                  
CONECT   49   38   52   57                                                  
CONECT   50   37   53   61                                                  
CONECT   51   46   53   57                                                  
CONECT   52   48   49   62                                                  
CONECT   53   50   51   63                                                  
CONECT   54   39   40   84                                                  
CONECT   55   41   42   85                                                  
CONECT   56   43   44   86                                                  
CONECT   57   49   51   87                                                  
CONECT   58   21   47   94                                                  
CONECT   59   22   62   91                                                  
CONECT   60   23   63   92                                                  
CONECT   61   28   50   94                                                  
CONECT   62   52   59   95                                                  
CONECT   63   53   60   96                                                  
CONECT   64   24   88   93                                                  
CONECT   65   25   89   95                                                  
CONECT   66   26   90   96                                                  
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   54                                                            
CONECT   85   55                                                            
CONECT   86   56                                                            
CONECT   87   57                                                            
CONECT   88   64                                                            
CONECT   89   65                                                            
CONECT   90   66                                                            
CONECT   91   45   59                                                       
CONECT   92   46   60                                                       
CONECT   93   47   64                                                       
CONECT   94   58   61                                                       
CONECT   95   62   65                                                       
CONECT   96   63   66                                                       
MASTER        0    0    0    0    0    0    0    0   96    0  214    0
END
Download

3D PDB for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)

COMPND    HMDB0037664
HETATM    1  O1  UNL     1       5.431   0.621  -3.553  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.330   1.080  -3.095  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.303   0.183  -2.731  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.596  -1.174  -2.933  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.755  -1.463  -4.234  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.386  -0.999  -3.855  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.639  -0.198  -4.663  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.067   0.274  -5.879  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.656   0.186  -4.253  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.187  -0.229  -3.059  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.492   0.202  -2.714  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.450  -1.038  -2.233  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.015  -1.634  -1.054  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.714  -0.888  -0.014  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.125  -0.972   0.015  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.859  -0.359   0.981  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.256   0.364   1.971  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.101   0.962   2.939  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.890   0.496   2.023  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.256   1.269   3.071  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.092   1.217   4.346  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.105   0.132   5.149  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.348  -0.970   4.775  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.867   0.179   6.297  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.597   1.307   6.614  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.368   1.342   7.782  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.573   2.400   5.789  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.801   2.356   4.624  1.00  0.00           C  
HETATM   29  O8  UNL     1      -2.786   3.479   3.785  1.00  0.00           O  
HETATM   30  C22 UNL     1      -1.739   3.741   2.881  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.091   4.160   1.541  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.200   5.017   0.891  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.415   5.499  -0.366  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.579   5.107  -1.006  1.00  0.00           C  
HETATM   35  O9  UNL     1      -2.805   5.589  -2.280  1.00  0.00           O  
HETATM   36  C27 UNL     1      -3.465   4.268  -0.380  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.612   3.887  -1.017  1.00  0.00           O  
HETATM   38  C28 UNL     1      -3.241   3.779   0.898  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.747   2.624   3.024  1.00  0.00           C  
HETATM   40  O11 UNL     1       0.538   2.875   2.504  1.00  0.00           O  
HETATM   41  C30 UNL     1       1.631   3.227   3.264  1.00  0.00           C  
HETATM   42  O12 UNL     1       1.402   3.317   4.526  1.00  0.00           O  
HETATM   43  C31 UNL     1       2.975   3.506   2.868  1.00  0.00           C  
HETATM   44  C32 UNL     1       3.392   3.432   1.572  1.00  0.00           C  
HETATM   45  C33 UNL     1       4.711   3.710   1.188  1.00  0.00           C  
HETATM   46  O13 UNL     1       5.108   3.626  -0.128  1.00  0.00           O  
HETATM   47  C34 UNL     1       5.626   4.075   2.150  1.00  0.00           C  
HETATM   48  O14 UNL     1       6.939   4.367   1.876  1.00  0.00           O  
HETATM   49  C35 UNL     1       5.216   4.156   3.469  1.00  0.00           C  
HETATM   50  O15 UNL     1       6.159   4.526   4.421  1.00  0.00           O  
HETATM   51  C36 UNL     1       3.908   3.874   3.807  1.00  0.00           C  
HETATM   52  C37 UNL     1      -1.159  -0.149   1.003  1.00  0.00           C  
HETATM   53  O16 UNL     1       0.158  -0.030   1.016  1.00  0.00           O  
HETATM   54  O17 UNL     1      -3.824  -1.679  -0.930  1.00  0.00           O  
HETATM   55  C38 UNL     1      -3.253  -2.802  -1.557  1.00  0.00           C  
HETATM   56  C39 UNL     1      -3.769  -2.781  -2.920  1.00  0.00           C  
HETATM   57  C40 UNL     1      -3.026  -3.277  -3.956  1.00  0.00           C  
HETATM   58  C41 UNL     1      -3.478  -3.269  -5.277  1.00  0.00           C  
HETATM   59  C42 UNL     1      -4.712  -2.743  -5.544  1.00  0.00           C  
HETATM   60  O18 UNL     1      -5.157  -2.739  -6.859  1.00  0.00           O  
HETATM   61  C43 UNL     1      -5.488  -2.234  -4.529  1.00  0.00           C  
HETATM   62  O19 UNL     1      -6.747  -1.702  -4.831  1.00  0.00           O  
HETATM   63  C44 UNL     1      -5.007  -2.259  -3.230  1.00  0.00           C  
HETATM   64  C45 UNL     1      -1.831  -2.896  -1.289  1.00  0.00           C  
HETATM   65  O20 UNL     1      -1.724  -3.624  -0.066  1.00  0.00           O  
HETATM   66  C46 UNL     1      -1.032  -4.807   0.060  1.00  0.00           C  
HETATM   67  O21 UNL     1      -0.474  -5.225  -0.992  1.00  0.00           O  
HETATM   68  C47 UNL     1      -0.960  -5.509   1.316  1.00  0.00           C  
HETATM   69  C48 UNL     1      -1.574  -5.158   2.491  1.00  0.00           C  
HETATM   70  C49 UNL     1      -1.411  -5.927   3.645  1.00  0.00           C  
HETATM   71  O22 UNL     1      -2.042  -5.554   4.822  1.00  0.00           O  
HETATM   72  C50 UNL     1      -0.638  -7.053   3.648  1.00  0.00           C  
HETATM   73  O23 UNL     1      -0.474  -7.827   4.809  1.00  0.00           O  
HETATM   74  C51 UNL     1      -0.012  -7.418   2.464  1.00  0.00           C  
HETATM   75  O24 UNL     1       0.774  -8.563   2.469  1.00  0.00           O  
HETATM   76  C52 UNL     1      -0.183  -6.651   1.343  1.00  0.00           C  
HETATM   77  C53 UNL     1       0.849  -1.417  -2.646  1.00  0.00           C  
HETATM   78  O25 UNL     1       1.663  -2.239  -1.848  1.00  0.00           O  
HETATM   79  C54 UNL     1       3.094  -2.151  -1.959  1.00  0.00           C  
HETATM   80  C55 UNL     1       3.777  -2.260  -0.679  1.00  0.00           C  
HETATM   81  C56 UNL     1       5.133  -2.633  -0.700  1.00  0.00           C  
HETATM   82  C57 UNL     1       5.823  -2.773   0.483  1.00  0.00           C  
HETATM   83  C58 UNL     1       5.178  -2.549   1.663  1.00  0.00           C  
HETATM   84  O26 UNL     1       5.886  -2.694   2.862  1.00  0.00           O  
HETATM   85  C59 UNL     1       3.831  -2.180   1.681  1.00  0.00           C  
HETATM   86  O27 UNL     1       3.207  -1.961   2.879  1.00  0.00           O  
HETATM   87  C60 UNL     1       3.147  -2.039   0.508  1.00  0.00           C  
HETATM   88  C61 UNL     1       4.186   2.506  -2.978  1.00  0.00           C  
HETATM   89  C62 UNL     1       3.022   3.027  -2.472  1.00  0.00           C  
HETATM   90  C63 UNL     1       2.829   4.382  -2.362  1.00  0.00           C  
HETATM   91  O28 UNL     1       1.635   4.873  -1.845  1.00  0.00           O  
HETATM   92  C64 UNL     1       3.857   5.217  -2.784  1.00  0.00           C  
HETATM   93  O29 UNL     1       3.657   6.587  -2.668  1.00  0.00           O  
HETATM   94  C65 UNL     1       5.035   4.712  -3.295  1.00  0.00           C  
HETATM   95  O30 UNL     1       6.081   5.561  -3.722  1.00  0.00           O  
HETATM   96  C66 UNL     1       5.180   3.347  -3.385  1.00  0.00           C  
HETATM   97  H1  UNL     1       4.606  -1.390  -3.261  1.00  0.00           H  
HETATM   98  H2  UNL     1       2.847  -2.525  -4.389  1.00  0.00           H  
HETATM   99  H3  UNL     1       3.153  -0.882  -5.044  1.00  0.00           H  
HETATM  100  H4  UNL     1       1.961   0.051  -6.243  1.00  0.00           H  
HETATM  101  H5  UNL     1      -1.263   0.834  -4.897  1.00  0.00           H  
HETATM  102  H6  UNL     1      -3.025   0.790  -3.338  1.00  0.00           H  
HETATM  103  H7  UNL     1      -0.099  -2.051  -0.482  1.00  0.00           H  
HETATM  104  H8  UNL     1      -4.965  -0.422   1.006  1.00  0.00           H  
HETATM  105  H9  UNL     1      -5.085   0.844   2.869  1.00  0.00           H  
HETATM  106  H10 UNL     1      -0.306   0.629   3.365  1.00  0.00           H  
HETATM  107  H11 UNL     1      -1.363  -1.783   5.395  1.00  0.00           H  
HETATM  108  H12 UNL     1      -2.901  -0.666   6.956  1.00  0.00           H  
HETATM  109  H13 UNL     1      -4.901   2.177   7.996  1.00  0.00           H  
HETATM  110  H14 UNL     1      -4.131   3.307   5.997  1.00  0.00           H  
HETATM  111  H15 UNL     1      -1.277   4.704   3.347  1.00  0.00           H  
HETATM  112  H16 UNL     1      -0.277   5.322   1.413  1.00  0.00           H  
HETATM  113  H17 UNL     1      -0.712   6.164  -0.852  1.00  0.00           H  
HETATM  114  H18 UNL     1      -2.158   6.209  -2.755  1.00  0.00           H  
HETATM  115  H19 UNL     1      -5.312   3.287  -0.638  1.00  0.00           H  
HETATM  116  H20 UNL     1      -3.954   3.124   1.371  1.00  0.00           H  
HETATM  117  H21 UNL     1      -0.510   2.800   4.187  1.00  0.00           H  
HETATM  118  H22 UNL     1       2.714   3.148   0.753  1.00  0.00           H  
HETATM  119  H23 UNL     1       6.049   3.816  -0.400  1.00  0.00           H  
HETATM  120  H24 UNL     1       7.365   4.350   0.972  1.00  0.00           H  
HETATM  121  H25 UNL     1       7.115   4.742   4.196  1.00  0.00           H  
HETATM  122  H26 UNL     1       3.666   3.959   4.866  1.00  0.00           H  
HETATM  123  H27 UNL     1       0.859   0.318   1.598  1.00  0.00           H  
HETATM  124  H28 UNL     1      -3.762  -3.678  -1.026  1.00  0.00           H  
HETATM  125  H29 UNL     1      -2.052  -3.705  -3.806  1.00  0.00           H  
HETATM  126  H30 UNL     1      -2.855  -3.682  -6.073  1.00  0.00           H  
HETATM  127  H31 UNL     1      -6.046  -2.383  -7.149  1.00  0.00           H  
HETATM  128  H32 UNL     1      -7.287  -1.343  -4.061  1.00  0.00           H  
HETATM  129  H33 UNL     1      -5.668  -1.845  -2.477  1.00  0.00           H  
HETATM  130  H34 UNL     1      -1.257  -3.571  -2.000  1.00  0.00           H  
HETATM  131  H35 UNL     1      -2.186  -4.276   2.511  1.00  0.00           H  
HETATM  132  H36 UNL     1      -1.960  -6.071   5.673  1.00  0.00           H  
HETATM  133  H37 UNL     1       0.107  -8.648   4.743  1.00  0.00           H  
HETATM  134  H38 UNL     1       1.233  -8.834   1.592  1.00  0.00           H  
HETATM  135  H39 UNL     1       0.329  -6.988   0.437  1.00  0.00           H  
HETATM  136  H40 UNL     1       3.316  -3.183  -2.465  1.00  0.00           H  
HETATM  137  H41 UNL     1       5.626  -2.803  -1.657  1.00  0.00           H  
HETATM  138  H42 UNL     1       6.883  -3.060   0.454  1.00  0.00           H  
HETATM  139  H43 UNL     1       5.385  -2.520   3.710  1.00  0.00           H  
HETATM  140  H44 UNL     1       2.238  -1.697   2.977  1.00  0.00           H  
HETATM  141  H45 UNL     1       2.115  -1.769   0.518  1.00  0.00           H  
HETATM  142  H46 UNL     1       2.244   2.326  -2.152  1.00  0.00           H  
HETATM  143  H47 UNL     1       1.485   5.859  -1.762  1.00  0.00           H  
HETATM  144  H48 UNL     1       4.315   7.282  -2.932  1.00  0.00           H  
HETATM  145  H49 UNL     1       6.011   6.559  -3.674  1.00  0.00           H  
HETATM  146  H50 UNL     1       6.096   2.925  -3.780  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   88
CONECT    3    4
CONECT    4    5   79   97
CONECT    5    6   98   99
CONECT    6    7    7   77
CONECT    7    8    9
CONECT    8  100
CONECT    9   10   10  101
CONECT   10   11   12
CONECT   11  102
CONECT   12   13   77   77
CONECT   13   14   64  103
CONECT   14   15   52   52
CONECT   15   16   16   54
CONECT   16   17  104
CONECT   17   18   19   19
CONECT   18  105
CONECT   19   20   52
CONECT   20   21   39  106
CONECT   21   22   22   28
CONECT   22   23   24
CONECT   23  107
CONECT   24   25   25  108
CONECT   25   26   27
CONECT   26  109
CONECT   27   28   28  110
CONECT   28   29
CONECT   29   30
CONECT   30   31   39  111
CONECT   31   32   32   38
CONECT   32   33  112
CONECT   33   34   34  113
CONECT   34   35   36
CONECT   35  114
CONECT   36   37   38   38
CONECT   37  115
CONECT   38  116
CONECT   39   40  117
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   44   51
CONECT   44   45  118
CONECT   45   46   47   47
CONECT   46  119
CONECT   47   48   49
CONECT   48  120
CONECT   49   50   51   51
CONECT   50  121
CONECT   51  122
CONECT   52   53
CONECT   53  123
CONECT   54   55
CONECT   55   56   64  124
CONECT   56   57   57   63
CONECT   57   58  125
CONECT   58   59   59  126
CONECT   59   60   61
CONECT   60  127
CONECT   61   62   63   63
CONECT   62  128
CONECT   63  129
CONECT   64   65  130
CONECT   65   66
CONECT   66   67   67   68
CONECT   68   69   69   76
CONECT   69   70  131
CONECT   70   71   72   72
CONECT   71  132
CONECT   72   73   74
CONECT   73  133
CONECT   74   75   76   76
CONECT   75  134
CONECT   76  135
CONECT   77   78
CONECT   78   79
CONECT   79   80  136
CONECT   80   81   81   87
CONECT   81   82  137
CONECT   82   83   83  138
CONECT   83   84   85
CONECT   84  139
CONECT   85   86   87   87
CONECT   86  140
CONECT   87  141
CONECT   88   89   89   96
CONECT   89   90  142
CONECT   90   91   92   92
CONECT   91  143
CONECT   92   93   94
CONECT   93  144
CONECT   94   95   96   96
CONECT   95  145
CONECT   96  146
END
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SMILES for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)

OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2C2=C(O)C=C(O)C3=C2OC(C(C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C=C1O
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INCHI for HMDB0037664 (Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate)

InChI=1S/C66H50O30/c67-27-16-36(75)48-45(17-27)91-59(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-41(80)55(85)42(81)13-25)52(48)49-38(77)20-46-51(57(49)87)53(63(60(92-46)23-3-6-31(70)35(74)9-23)96-66(90)26-14-43(82)56(86)44(83)15-26)50-37(76)19-32(71)28-18-47(93-64(88)24-10-39(78)54(84)40(79)11-24)58(94-61(28)50)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,58-60,62-63,67-87H,18H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Epicatechin 3-O-gallate-(4b->6)-epicatechin 3-O-gallate-(4b->8)-epicatechin 3-O-gallateGenerator
Epicatechin 3-O-gallate-(4β->6)-epicatechin 3-O-gallate-(4β->8)-epicatechin 3-O-gallateGenerator
Epicatechin 3-O-gallic acid-(4b->6)-epicatechin 3-O-gallic acid-(4b->8)-epicatechin 3-O-gallic acidGenerator
Epicatechin 3-O-gallic acid-(4beta->6)-epicatechin 3-O-gallic acid-(4beta->8)-epicatechin 3-O-gallic acidGenerator
Epicatechin 3-O-gallic acid-(4β->6)-epicatechin 3-O-gallic acid-(4β->8)-epicatechin 3-O-gallic acidGenerator
3-O-Galloylepicatechin-(4beta->6)-3-O-galloylepicatechin-(4beta->8)-epicatechin-3-O-gallateHMDB
2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acidGenerator
Epicatechin-(4b->6)-epicatechin-(4b->8)-epicatechin 3,3',3''-trigallateGenerator
Epicatechin-(4b->6)-epicatechin-(4b->8)-epicatechin 3,3',3''-trigallic acidGenerator
Epicatechin-(4beta->6)-epicatechin-(4beta->8)-epicatechin 3,3',3''-trigallic acidGenerator
Epicatechin-(4β->6)-epicatechin-(4β->8)-epicatechin 3,3',3''-trigallateGenerator
Epicatechin-(4β->6)-epicatechin-(4β->8)-epicatechin 3,3',3''-trigallic acidGenerator
Chemical FormulaC66H50O30
Average Molecular Weight1323.0852
Monoisotopic Molecular Weight1322.23869026
IUPAC Name2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Name2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-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 Number106533-64-6
SMILES
OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2C2=C(O)C=C(O)C3=C2OC(C(C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C=C1O
InChI Identifier
InChI=1S/C66H50O30/c67-27-16-36(75)48-45(17-27)91-59(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-41(80)55(85)42(81)13-25)52(48)49-38(77)20-46-51(57(49)87)53(63(60(92-46)23-3-6-31(70)35(74)9-23)96-66(90)26-14-43(82)56(86)44(83)15-26)50-37(76)19-32(71)28-18-47(93-64(88)24-10-39(78)54(84)40(79)11-24)58(94-61(28)50)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,58-60,62-63,67-87H,18H2
InChI KeyMHDUITHKUVVZLK-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''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • B-type proanthocyanidin
  • Proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Catechin gallate
  • 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
  • Tricarboxylic acid or derivatives
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Catechol
  • Benzoyl
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP4.62ALOGPS
logP9.19ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)7.64ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count21ChemAxon
Polar Surface Area531.42 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity326.31 m³·mol⁻¹ChemAxon
Polarizability126.16 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+335.92430932474
DeepCCS[M-H]-334.20730932474
DeepCCS[M-2H]-368.23830932474
DeepCCS[M+Na]+342.08130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.3.28 minutes32390414
Predicted by Siyang on May 30, 202217.2088 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.81 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid138.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2500.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid82.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid148.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid60.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1358.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid775.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1178.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1057.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid648.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2271.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid410.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid550.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate468.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA549.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water903.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 10V, Positive-QTOFsplash10-0uxr-7903000012-a2308a172f1286e84ef32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 20V, Positive-QTOFsplash10-0uea-9510003065-28308d43cdf7ea5718552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 40V, Positive-QTOFsplash10-00kb-9500007135-1aa59e13c941be144d802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 10V, Negative-QTOFsplash10-00xr-0918000010-11d39eb09d3f1cbcc9e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 20V, Negative-QTOFsplash10-0gb9-0902100110-9e037bf786424de448412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 40V, Negative-QTOFsplash10-016u-0900200000-5cb6c7a9a6df2eeda11f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 10V, Positive-QTOFsplash10-0mb9-3947000000-7ab6f7d42f388c8575462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 20V, Positive-QTOFsplash10-01b9-0795000250-51fc30060c017252f10e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 40V, Positive-QTOFsplash10-0311-0392000212-059293e83638274872d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 10V, Negative-QTOFsplash10-00di-0309000000-7c091bd9059e935fe1cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 20V, Negative-QTOFsplash10-0udi-0973000000-f9b7e859760dc0038b482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate 40V, Negative-QTOFsplash10-00or-2970000000-9fbd4d4430d24bc1eff22021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016788
KNApSAcK IDC00009222
Chemspider ID35014451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73822577
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Liver carboxylesterase 1
General function:
Lipid transport and metabolism
Specific function:
Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:
CES1
Uniprot ID:
P23141
Molecular weight:
62520.62
Reactions
Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-epicatechin 3-O-gallate → Epicatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate-(4beta->8)-catechindetails