ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate
PubChem CID: 12795889
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| Compound Synonyms | ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate, 3-Galloylprocyanidin B1, Procyanidin B2-3'-O-gallate, CHEBI:186526, Procyanidin dimer B1 3-O-gallate, C37H30O16, 8-(3-galloyloxy-3',4',5,7-tetrahydroxyflavan-4-yl)-3,3',4',5,7-pentahydroxyflavan, [2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | BXWABJPTCUDBMM-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Substituent Name | Proanthocyanidin, Bi- and polyflavonoid skeleton, Catechin gallate, Catechin, Hydroxyflavonoid, Flavan-3-ol, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, Flavan, Galloyl ester, Gallic acid or derivatives, 1-benzopyran, Benzopyran, Chromane, Benzoate ester, Pyrogallol derivative, Benzylether, Benzoic acid or derivatives, Benzenetriol, Resorcinol, 1,2-diphenol, Benzoyl, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Secondary alcohol, Polyol, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Synonyms | 3-Galloylprocyanidin B3, Procyanidin B3 3-gallate, ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate, 3'-Galloylprocyanidin B4, Procyanidin B4 3-gallate, 3-Galloylprocyanidin B1, Procyanidin dimer B1 3-gallate, Procyanidin dimer B1 3-O-gallate, ent-Epicatechin-(4a->8)-ent-epicatechin 3-gallate, ent-Epicatechin-(4a->8)-ent-epicatechin 3-gallic acid, ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallic acid, ent-Epicatechin-(4α->8)-ent-epicatechin 3-gallate, ent-Epicatechin-(4α->8)-ent-epicatechin 3-gallic acid, 3-Galloylprocyanidin b1, Procyanidin dimer b1 3-O-gallate, 2-(3,4-Dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid |
| Heavy Atom Count | 53.0 |
| Compound Name | ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate |
| Kingdom | Organic compounds |
| Description | Isolated from Sanguisorba officinalis (burnet bloodwort). Procyanidin B3 3-gallate is found in tea and herbs and spices. |
| Exact Mass | 730.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.153 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 730.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Uniprot Id | P23141 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 5.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Tannins |
| Inchi | InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Proanthocyanidins |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| Molecular Formula | C37H30O16 |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all