[Gallocatechin-(4alpha->8)]2-catechin
PubChem CID: 14890508
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| Compound Synonyms | [Gallocatechin-(4alpha->8)]2-catechin, [Gallocatechin(4a->8)]2-catechin, [Gallocatechin(4alpha->8)]2catechin |
|---|---|
| Topological Polar Surface Area | 372.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 65.0 |
| Description | Isolated from barley grains Hordeum vulgare. [Gallocatechin(4alpha->8)]2-catechin is found in barley and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C45H38O20 |
| Inchi Key | RJFFPCHJOFXZQD-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | [Gallocatechin-(4alpha->8)]2-catechin, [Gallocatechin(4a->8)]2-catechin, [Gallocatechin(4a->8)]2catechin, [Gallocatechin(4α->8)]2catechin, [Gallocatechin(4α->8)]2-catechin |
| Compound Name | [Gallocatechin-(4alpha->8)]2-catechin |
| Kingdom | Organic compounds |
| Exact Mass | 898.196 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 898.196 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 898.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all