3,12-Diketocholanic acid

Properties Image MNX_ID MNXM22991 reference chebi:166705 formula C24H36O4 global charge 0 mol weight 388.548 InChIKey XNTYYYINMGRBQW-ZEZONBOOSA-N InChI InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C MNX internals InChI (mnx) InChI=1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:4][CH2:9][C:22](=[O:27])[OH:28])[C@H:18]1[CH2:7][CH2:8][C@H:19]2[C@@H:17]3[CH2:6][CH2:5][C@@H:15]4[CH2:12][C:16](=[O:25])[CH2:10][CH2:11][C@:23]4([CH3:2])[C@H:20]3[CH2:13][C:21](=[O:26])[C@:24]12[CH3:3]

Parent-child relations graph

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