| Properties | Image |
|---|
| MNX_ID | MNXM683048 |
 |
| reference | metacycM:CPD-19121 |
| formula | C21H36O13 |
| global charge | 0 |
| mol weight | 496.506 |
| InChIKey | SABRDYAPMPTIAT-FXCDUNLXSA-N |
| InChI | InChI=1S/C21H36O13/c1-9(2)5-13(25)31-16-12(7-23)30-20(17(15(16)27)32-19(29)10(3)4)34-21(8-24)18(28)14(26)11(6-22)33-21/h9-12,14-18,20,22-24,26-28H,5-8H2,1-4H3/t11-,12-,14-,15+,16-,17-,18+,20-,21+/m1/s1 |
| SMILES | CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H]1CO |
MNX internals
| InChI (mnx) | InChI=1/C21H36O13/c1-9(2)5-13(25)31-16-12(7-23)30-20(17(15(16)27)32-19(29)10(3)4)34-21(8-24)18(28)14(26)11(6-22)33-21/h9-12,14-18,20,22-24,26-28H,5-8H2,1-4H3/t11-,12-,14-,15+,16-,17-,18+,20-,21+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:9]([CH3:2])[CH2:5][C:13](=[O:25])[O:31][C@@H:16]1[C@@H:12]([CH2:7][OH:23])[O:30][C@H:20]([O:34][C@@:21]2([CH2:8][OH:24])[C@@H:18]([OH:28])[C@H:14]([OH:26])[C@@H:11]([CH2:6][OH:22])[O:33]2)[C@H:17]([O:32][C:19]([CH:10]([CH3:3])[CH3:4])=[O:29])[C@H:15]1[OH:27] |
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