| Compound Information | |
|---|---|
| ID | 161 |
| TrivialName | Yesanchinoside F |
| Type | PPT |
| MF | C₅₆H₉₄O₂₄ |
| MolecularWeight | 1151.344 |
| IUPACName | [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-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-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| m/z | 1195.6111 |
| Retention Time | 26.71 |
| CCS | 368.1 |
| Adducts | [M−H+HCOOH]− |
| Isomeric SMILES | CC1(C)[C@@H](O[H])CC[C@@]2(C)C1[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)C[C@]5(C)C2C[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(OC2CC3(C)C(CC(O)C4C(C(C)(CCC=C(C)C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CCC43C)C3(C)CCC(O)C(C)(C)C23)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O |
| Source | PJ |
| Functions | NT |
| Year | 2002 |
| References | |
| Structure |
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