| Compound Information | |
|---|---|
| ID | 602 |
| TrivialName | Chikusetsusaponin III |
| Type | PPD |
| MF | C₄₇H₈₀O₁₇ |
| MolecularWeight | 917.140000000001 |
| IUPACName | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| m/z | NT |
| Retention Time | NT |
| CCS | NT |
| Adducts | NT |
| Isomeric SMILES | C[C@]12[C@]3(C)CCC4C(C)(C)[C@@H](O[C@H]5[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@H](O)[C@H](O)[C@@H](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O)CO7)O5)CC[C@]4(C)C3C[C@@H](O)C1C([C@@](CC/C=C(C)/C)(C)O)CC2 |
| Canonical SMILES | CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C |
| Source | PJ |
| Functions | antiulcer |
| Year | 1977 |
| References | |
| Structure |
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