7,12-Dioxo-5beta-cholan-24-oic acid

Properties Image MNX_ID MNXM13378 reference chebi:166721 formula C24H36O4 global charge 0 mol weight 388.548 InChIKey WHQYZHCEDYYAAN-CFXISUNGSA-N InChI InChI=1S/C24H36O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,22+,23+,24-/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C MNX internals InChI (mnx) InChI=1/C24H36O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,22+,23+,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:7][CH2:10][C:21](=[O:27])[OH:28])[C@H:16]1[CH2:8][CH2:9][C@H:17]2[C@H:22]3[C@H:18]([CH2:13][C:20](=[O:26])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:11][CH2:5][CH2:4][CH2:6][C@H:15]1[CH2:12][C:19]3=[O:25]

Parent-child relations graph

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