| Compound Information | |
|---|---|
| ID | 746 |
| TrivialName | Zingibroside R1 |
| Type | OA |
| MF | C₄₂H₆₆O₁₄ |
| MolecularWeight | 794.976 |
| IUPACName | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| m/z | 793.4374 |
| Retention Time | 49.6 |
| CCS | 306.03 |
| Adducts | [M−H]− |
| Isomeric SMILES | CC1(C)[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O2)CC[C@@]4(C)C1CC[C@]5(C)[C@]4([H])CC=C6[C@@]5(C)CC[C@]7(C(O)=O)C6CC(C)(C)CC7 |
| Canonical SMILES | CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 |
| Source | PZ |
| Functions | NT |
| Year | 1984 |
| References | |
| Structure |
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