Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-((1R)-6'-(3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2',3',4,4',5,6-hexahydroxy(1,1'-biphenyl)-2-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
PubChem CID: 131752821
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| Compound Synonyms | 144207-59-0, Theaflavonin, Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-((1R)-6'-(3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2',3',4,4',5,6-hexahydroxy(1,1'-biphenyl)-2-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6'-[3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy[1,1'-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, CHEBI:184420, DTXSID901098152, [2-[2-[6-[5,7-dihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, 2-[6'-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[(1R)-6a(2)-[3-(I(2)-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl]-2a(2),3a(2),4,4a(2),5,6-hexahydroxy[1,1a(2)-biphenyl]-2-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester |
|---|---|
| Topological Polar Surface Area | 424.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 67.0 |
| Description | Fermentation production isolated from black tea. Theaflavonin is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[2-[6-[5,7-dihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Thiolanes |
| Xlogp | 1.9 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | True |
| Molecular Formula | C43H36O24 |
| Inchi Key | LUYANQLLUZLLRS-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2-[6'-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid |
| Compound Name | Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-((1R)-6'-(3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2',3',4,4',5,6-hexahydroxy(1,1'-biphenyl)-2-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester |
| Kingdom | Organic compounds |
| Exact Mass | 936.16 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 936.16 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 936.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2 |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Thiolanes |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all