ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate
PubChem CID: 15593122
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| Compound Synonyms | PROCYANIDINB23'O-GALLATE, 3'-Galloylprocyanidin B2, SCHEMBL22295330, YCA08604, Procyanidin dimer B2 3'-O-gallate, ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 53.0 |
| Description | Isolated from Thea sinensis (tea). Procyanidin dimer B2 3'-gallate is found in tea and common grape. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C37H30O16 |
| Inchi Key | VLFKNLZNDSEVBZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3'-Galloylprocyanidin B2, Procyanidin dimer B2 3'-gallate, Procyanidin dimer B2 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 b2, Procyanidin dimer b2 3'-O-gallate, 2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Procyanidin dimer b2 3'-gallic acid |
| Compound Name | ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate |
| Kingdom | Organic compounds |
| Exact Mass | 730.153 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 730.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 730.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all