Theasaponin H1
PubChem CID: 157010379
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| Compound Synonyms | Theasaponin H1 |
|---|---|
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | WJYSPUWSERPACT-GGRVTCJLSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | (+)-Theasaponin H1 |
| Heavy Atom Count | 84.0 |
| Compound Name | Theasaponin H1 |
| Description | Theasaponin h1 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin h1 can be found in tea, which makes theasaponin h1 a potential biomarker for the consumption of this food product. |
| Exact Mass | 1202.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1202.57 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1203.3 |
| 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,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-[(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,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/C58H90O26/c1-10-24(2)47(73)79-34-19-53(3,4)17-26-25-11-12-30-54(5)15-14-33(57(8,52(74)75-9)31(54)13-16-55(30,6)56(25,7)18-32(63)58(26,34)23-60)80-51-45(84-49-40(69)38(67)37(66)29(20-59)78-49)42(41(70)43(82-51)46(71)72)81-50-44(36(65)28(62)22-77-50)83-48-39(68)35(64)27(61)21-76-48/h10-11,26-45,48-51,59-70H,12-23H2,1-9H3,(H,71,72)/b24-10-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,48-,49-,50-,51?,54+,55+,56+,57-,58-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)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)O)CO)(C)C |
| Xlogp | 0.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C58H90O26 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all