Theasaponin B1
PubChem CID: 131752967
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Theasaponin B1 |
|---|---|
| Topological Polar Surface Area | 413.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | DTIRRQKBWVMPSW-OBGWFSINSA-N |
| Rotatable Bond Count | 19.0 |
| Synonyms | Theasaponin B1 |
| Heavy Atom Count | 92.0 |
| Compound Name | Theasaponin B1 |
| Description | Constituent of Camellia sinensis variety sinensis (tea). Theasaponin B1 is found in tea. |
| Exact Mass | 1306.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1306.6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2700.0 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1307.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[8,9-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+ |
| Smiles | CC(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C9C1(C(C(C(C9)(C)C)OC(=O)/C=C/C1=CC=CC=C1)OC(=O)C)CO)C |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C65H94O27 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all