| Compound Information | |
|---|---|
| ID | 603 |
| TrivialName | Chikusetsusaponin IV |
| Type | OA |
| MF | C₄₇H₇₄O₁₈ |
| MolecularWeight | 927.091 |
| IUPACName | (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid |
| m/z | 925.4798 |
| Retention Time | 33.11 |
| CCS | 322.97 |
| Adducts | [M−H]− |
| Isomeric SMILES | C[C@@]12[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=O)[C@@]4([H])CC(C)(C)CC5)([H])C(C)(C)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@@H](C(O[H])=O)O7)CC1 |
| Canonical SMILES | CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 |
| Source | PJ |
| Functions | anti-cancer, treatment of gastrointestinal diseases |
| Year | 2006 |
| References | |
| Structure |
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