Theasaponin E9
PubChem CID: 157009841
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| Compound Synonyms | Theasaponin E9 |
|---|---|
| Topological Polar Surface Area | 430.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | WYWZGOQZYNUGSF-QKMMVFAESA-N |
| Rotatable Bond Count | 19.0 |
| Synonyms | (+)-Theasaponin E9 |
| Heavy Atom Count | 89.0 |
| Compound Name | Theasaponin E9 |
| Description | Theasaponin e9 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin e9 can be found in tea, which makes theasaponin e9 a potential biomarker for the consumption of this food product. |
| Exact Mass | 1272.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1272.58 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2670.0 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1273.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3S,4S,5R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-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 | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C61H92O28/c1-11-25(2)51(78)89-49-48(75)61(24-81-26(3)64)29(18-56(49,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)82-27(4)65)84-55-47(88-53-42(73)40(71)39(70)32(20-62)83-53)44(43(74)45(86-55)50(76)77)85-54-46(38(69)31(67)22-80-54)87-52-41(72)37(68)30(66)21-79-52/h11-12,23,29-49,52-55,62,66-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11+/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46?,47+,48-,49-,52-,53-,54-,55?,57-,58-,59+,60+,61-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([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]2CC1(C)C)C)OC(=O)C)COC(=O)C)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C61H92O28 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all