| Properties | Image |
|---|
| MNX_ID | MNXM1132164 |
 |
| reference | metacycM:CPD-19814 |
| formula | C18H27O9 |
| global charge | -1 |
| mol weight | 387.405 |
| InChIKey | JFDNMLUPLXZXGV-CTVCMHGRSA-M |
| InChI | InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1-/t10?,11?,13-,15-,16+,17-,18-/m1/s1 |
| SMILES | O=C([O-])CC1CCC(=O)C1C/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10?,11?,13-,15-,16+,17-,18-/m1/s1 |
 |
| SMILES (mnx) | [CH:1](=[CH:2]\[CH2:4][CH:11]1[CH:10]([CH2:8][C:14](=[O:21])[OH:22])[CH2:5][CH2:6][C:12]1=[O:20])\[CH2:3][CH2:7][O:26][C@H:18]1[C@H:17]([OH:25])[C@@H:16]([OH:24])[C@H:15]([OH:23])[C@@H:13]([CH2:9][OH:19])[O:27]1 |
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