3alpha-Hydroxy-11,12-dioxo-5beta-cholan-24-oic Acid

Properties Image MNX_ID MNXM26333 reference chebi:197283 formula C24H36O5 global charge 0 mol weight 404.547 InChIKey SEZLNRUVZLAGRP-BJBITYLUSA-N InChI InChI=1S/C24H36O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,23+,24-/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C(=O)[C@]12C MNX internals InChI (mnx) InChI=1/C24H36O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,23+,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:13]([CH2:4][CH2:9][C:19](=[O:26])[OH:27])[C@H:17]1[CH2:7][CH2:8][C@H:18]2[C@@H:16]3[CH2:6][CH2:5][C@@H:14]4[CH2:12][C@H:15]([OH:25])[CH2:10][CH2:11][C@:23]4([CH3:2])[C@H:20]3[C:21](=[O:28])[C:22](=[O:29])[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