Theasaponin G1
PubChem CID: 157009843
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| Compound Synonyms | Theasaponin G1 |
|---|---|
| Topological Polar Surface Area | 397.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | SSPSYFDRCRRFCU-JEBNDQQMSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | (+)-Theasaponin G1 |
| Heavy Atom Count | 82.0 |
| Compound Name | Theasaponin G1 |
| Description | Theasaponin g1 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin g1 can be found in tea, which makes theasaponin g1 a potential biomarker for the consumption of this food product. |
| Exact Mass | 1172.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1172.56 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1173.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,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 | 29.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C57H88O25/c1-9-24(2)47(73)76-23-57-26(16-52(3,4)17-32(57)62)25-10-11-31-53(5)14-13-34(54(6,22-59)30(53)12-15-55(31,7)56(25,8)18-33(57)63)78-51-45(82-49-40(69)38(67)37(66)29(19-58)77-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(61)21-75-50)81-48-39(68)35(64)27(60)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26-,27+,28-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,48-,49-,50-,51?,53-,54-,55+,56+,57+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7C([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@@H]1CC(C[C@@H]2O)(C)C)C)O |
| Xlogp | -0.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C57H88O25 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all