Floratheasaponin C
PubChem CID: 21574287
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | FLORATHEASAPONIN C |
|---|---|
| Topological Polar Surface Area | 427.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | CKJXKXMZRZSRNM-JJDXDEBUSA-N |
| Rotatable Bond Count | 18.0 |
| Heavy Atom Count | 89.0 |
| Compound Name | Floratheasaponin C |
| Description | Floratheasaponin c is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Floratheasaponin c can be found in tea, which makes floratheasaponin c a potential biomarker for the consumption of this food product. |
| Exact Mass | 1274.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1274.63 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1275.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-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-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C62H98O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12,14,26,28-49,53-56,63-75H,13,15-24H2,1-11H3,(H,76,77)/b25-12-/t26?,28-,29+,30-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C62H98O27 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all