marinolate C

Properties Image MNX_ID MNXM168296 reference chebi:142975 formula C25H41O8 global charge -1 mol weight 469.595 InChIKey RJHPSMAZNAJFHT-YUDKCSBMSA-M InChI InChI=1S/C25H42O8/c1-17(15-23(29)32-13-8-6-4-5-7-12-22(27)28)14-21-25(31)24(30)20(16-33-21)11-9-10-18(2)19(3)26/h9-10,15,18-21,24-26,30-31H,4-8,11-14,16H2,1-3H3,(H,27,28)/p-1/b10-9+,17-15+/t18-,19+,20+,21+,24-,25+/m1/s1 SMILES C/C(=C\C(=O)OCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C25H42O8/c1-17(15-23(29)32-13-8-6-4-5-7-12-22(27)28)14-21-25(31)24(30)20(16-33-21)11-9-10-18(2)19(3)26/h9-10,15,18-21,24-26,30-31H,4-8,11-14,16H2,1-3H3,(H,27,28)/b10-9+,17-15+/t18-,19+,20+,21+,24-,25+/m1/s1 SMILES (mnx) [CH3:1]/[C:17]([CH2:14][C@H:21]1[C@H:25]([OH:31])[C@H:24]([OH:30])[C@@H:20]([CH2:11]/[CH:9]=[CH:10]/[C@@H:18]([CH3:2])[C@H:19]([CH3:3])[OH:26])[CH2:16][O:33]1)=[CH:15]\[C:23](=[O:29])[O:32][CH2:13][CH2:8][CH2:6][CH2:4][CH2:5][CH2:7][CH2:12][C:22](=[O:27])[OH:28]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0