Theadibenzotropolone A
PubChem CID: 85433835
Connections displayed (default: 10).
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| Compound Synonyms | Theadibenzotropolone A |
|---|---|
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | LEZCABNDEPYEFZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 71.0 |
| Compound Name | Theadibenzotropolone A |
| Description | Constituent of black tea (Camellia sinensis). Theadibenzotropolone A is found in tea. |
| Exact Mass | 974.191 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 974.191 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2630.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 974.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulene-8-carboxylate |
| Total Atom Stereocenter Count | 6.0 |
| Nih Violation | True |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C50H38O21/c51-18-5-28(54)25-13-35(61)48(69-37(25)8-18)23-11-33(59)45(65)41-21(23)1-16(3-31(57)43(41)63)47-40(15-27-30(56)7-20(53)10-39(27)68-47)71-50(67)17-2-22-24(12-34(60)46(66)42(22)44(64)32(58)4-17)49-36(62)14-26-29(55)6-19(52)9-38(26)70-49/h1-12,35-36,40,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64) |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=O)C(=C8C(=C7)C(=CC(=C8O)O)C9C(CC1=C(C=C(C=C1O9)O)O)O)O)O)O)O)O |
| Xlogp | 1.5 |
| Is Pains | True |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C50H38O21 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all