(+)-Theasaponin E2
PubChem CID: 131751420
Connections displayed (default: 10).
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| Compound Synonyms | (+)-Theasaponin E2 |
|---|---|
| Topological Polar Surface Area | 424.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | RPFAABJEBARVGF-VROXFSQNSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | (+)-Theasaponin E2, Theasaponin E2 |
| Heavy Atom Count | 86.0 |
| Compound Name | (+)-Theasaponin E2 |
| Description | Constituent of Japanese tea (Camellia sinensis) seeds. Theasaponin E2 is found in tea. |
| Exact Mass | 1230.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1230.57 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2550.0 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1231.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[8a-(acetyloxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-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 | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,22,27-47,50-53,60,63-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10- |
| Smiles | C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O |
| Xlogp | -0.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C59H90O27 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all