3,6-Diketocholanic acid

Properties Image MNX_ID MNXM26016 reference chebi:166706 formula C24H36O4 global charge 0 mol weight 388.548 InChIKey AWINBLVINXVKTE-FSILYXOFSA-N InChI InChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,23-,24-/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,23-,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:4][CH2:7][C:22](=[O:27])[OH:28])[C@H:17]1[CH2:5][CH2:6][C@H:18]2[C@@H:16]3[CH2:13][C:21](=[O:26])[C@@H:20]4[CH2:12][C:15](=[O:25])[CH2:8][CH2:10][C@:24]4([CH3:3])[C@H:19]3[CH2:9][CH2:11][C@:23]12[CH3:2]

Parent-child relations graph

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