Chakasaponin V
PubChem CID: 157009825
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| Compound Synonyms | Chakasaponin V |
|---|---|
| Topological Polar Surface Area | 427.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | DEKODVOGMCTSPQ-NLCPZRSPSA-N |
| Rotatable Bond Count | 17.0 |
| Heavy Atom Count | 90.0 |
| Compound Name | Chakasaponin V |
| Description | Chakasaponin v is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Chakasaponin v can be found in tea, which makes chakasaponin v a potential biomarker for the consumption of this food product. |
| Exact Mass | 1286.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1286.63 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2700.0 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1287.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3S,4S,5R)-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-9,10-bis[[(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,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,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 | 2.0 |
| Inchi | InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13+,26-14+/t27-,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55+,56-,57?,60-,61+,62-,63-/m0/s1 |
| Smiles | C/C=C(\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)OC6[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]([C@@H](O8)C)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 | 1.6 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C63H98O27 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all