ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate
PubChem CID: 73822578
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| Compound Synonyms | Procyanidin C1 3',3''-di-O-gallate, ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate, Epicatechin-(4beta->8)-3-O-galloylepicatechin-(4beta->8)-epicatechin-3-O-gallate |
|---|---|
| Topological Polar Surface Area | 465.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Inchi Key | CSQVLCNLSUIXDX-UHFFFAOYSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | Epicatechin-(4beta->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate, Epicatechin(4beta->8)-ent-epicatechin(4alpha->8)-ent-epicatechin 3',3''-digallate, Epicatechin-(4beta->8)-3-O-galloylepicatechin-(4beta->8)-epicatechin-3-O-gallate, Procyanidin C1 3',3''-di-O-gallate, Procyanidin C1 3',3''-digallate, [3-Galloylepicatechin-(4beta->8)]2-catechin, [Epicatechin 3-gallate(4beta->8)]2-catechin, [Epicatechin 3-O-gallate(4b->8)]2-catechin |
| Heavy Atom Count | 85.0 |
| Compound Name | ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate |
| Description | Constituent of Byrsonima crassifolia (nance) bark. Epicatechin-(4beta->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate is found in fruits. |
| Exact Mass | 1170.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1170.23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2250.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1171.0 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)51(78)47(43)44-35(70)18-36(71)46-48(57(85-59(80)23-12-39(74)50(77)40(75)13-23)54(84-56(44)46)21-3-6-28(63)32(67)9-21)45-34(69)17-29(64)25-16-42(82-58(79)22-10-37(72)49(76)38(73)11-22)52(83-55(25)45)19-1-4-26(61)30(65)7-19/h1-15,17-18,42,47-48,51-54,57,60-78H,16H2 |
| 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)C8=CC(=C(C=C8)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| Xlogp | 5.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C59H46O26 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all