[4,8':4',8''-Ter-2H-1-benzopyran]-3,3',3'',5,5',5'',7,7',7''-nonol, 2',2''-bis(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2-(3,4,5-trihydroxyphenyl)-, [2R-[2alpha,3beta,4alpha[2'R*,3'S*,4'S*(2''R*,3''S*)]]]-
PubChem CID: 131752347
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| Compound Synonyms | Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin, 79127-37-0, (4,8':4',8''-Ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, 2',2''-bis(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2-(3,4,5-trihydroxyphenyl)-, (2R-(2alpha,3beta,4alpha(2'R*,3'S*,4'S*(2''R*,3''S*))))-, [4,8':4',8''-Ter-2H-1-benzopyran]-3,3',3'',5,5',5'',7,7',7''-nonol, 2',2''-bis(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2-(3,4,5-trihydroxyphenyl)-, [2R-[2alpha,3beta,4alpha[2'R*,3'S*,4'S*(2''R*,3''S*)]]]-, CHEBI:168342, DTXSID201098363, Gallocatechin(4a->8)catechin(4a->8)catechin, [4,8a(2):4a(2),8a(2)a(2)-Ter-2H-1-benzopyran]-3,3a(2),3a(2)a(2),5,5a(2),5a(2)a(2),7,7a(2),7a(2)a(2)-nonol, 2a(2),2a(2)a(2)-bis(3,4-dihydroxyphenyl)-3,3a(2),3a(2)a(2),4,4a(2),4a(2)a(2)-hexahydro-2-(3,4,5-trihydroxyphenyl)-, [2R-[2I+/-,3I(2),4I+/-[2a(2)R*,3a(2)S*,4a(2)S*(2a(2)a(2)R*,3a(2)a(2)S*)]]]-, 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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 |
|---|---|
| Topological Polar Surface Area | 351.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Inchi Key | RGJAJCOCOZWPNI-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin, Gallocatechin(4a->8)catechin(4a->8)catechin |
| Heavy Atom Count | 64.0 |
| Compound Name | [4,8':4',8''-Ter-2H-1-benzopyran]-3,3',3'',5,5',5'',7,7',7''-nonol, 2',2''-bis(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2-(3,4,5-trihydroxyphenyl)-, [2R-[2alpha,3beta,4alpha[2'R*,3'S*,4'S*(2''R*,3''S*)]]]- |
| Description | Isolated from barley (Hordeum vulgare) seeds. Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin is found in barley and cereals and cereal products. |
| Exact Mass | 882.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.201 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 882.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| 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]-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 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-43(16-7-28(56)38(59)29(57)8-16)39(60)36(32)34-26(54)13-27(55)35-37(40(61)42(64-45(34)35)15-2-4-20(48)23(51)6-15)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2 |
| 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)C9=CC(=C(C=C9)O)O)O |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C45H38O19 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all