4-Oxoisotretinoin

Properties Image MNX_ID MNXM146866 reference chebi:193213 formula C20H26O3 global charge 0 mol weight 314.425 InChIKey GGCUJPCCTQNTJF-FAOQNJJDSA-N InChI InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13- SMILES CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1=O MNX internals InChI (mnx) InChI=1/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13- SMILES (mnx) [CH3:1][C:14](=[CH:7]\[CH:6]=[CH:8]\[C:15]([CH3:2])=[CH:13]/[C:19](=[O:22])[OH:23])/[CH:9]=[CH:10]/[C:17]1=[C:16]([CH3:3])[C:18](=[O:21])[CH2:11][CH2:12][C:20]1([CH3:4])[CH3:5]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 5