| Compound Information | |
|---|---|
| ID | 31 |
| TrivialName | Quinquenoside R1 |
| Type | PPD |
| MF | C₅₆H₉₄O₂₄ |
| MolecularWeight | 1151.344 |
| IUPACName | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| m/z | 1195.6108 |
| Retention Time | 33.52 |
| CCS | 356.82 |
| Adducts | [M−H+HCOOH]− |
| 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](COC(C)=O)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)CC[C@@]4(C)C1CC[C@]5(C)C4C[C@@H](O)C6[C@@]5(C)CCC6[C@@](C)(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]8[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O8)O7)CC/C=C(C)/C |
| Canonical SMILES | CC(=O)OCC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(O)C4C(C(C)(CCC=C(C)C)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC45C)C3(C)C)OC(CO)C(O)C2O)C(O)C(O)C1O |
| Source | PQ |
| Functions | NT |
| Year | 1982 |
| References | |
| Structure |
|