1,3,12-Trihydroxycholan-24-oic acid

Properties Image MNX_ID MNXM32220 reference chebi:156200 formula C24H40O5 global charge 0 mol weight 408.579 InChIKey DAKYVYUAVGJDRK-JZBKOBKOSA-N InChI InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,15?,16+,17-,18+,19+,20?,21?,23+,24-/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC(O)[C@]4(C)[C@H]3CC(O)[C@]12C MNX internals InChI (mnx) InChI=1/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,15?,16+,17-,18+,19+,20?,21?,23+,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:13]([CH2:4][CH2:9][C:22](=[O:28])[OH:29])[C@H:17]1[CH2:7][CH2:8][C@H:18]2[C@@H:16]3[CH2:6][CH2:5][CH:14]4[CH2:10][CH:15]([OH:25])[CH2:11][CH:20]([OH:26])[C@:23]4([CH3:2])[C@H:19]3[CH2:12][CH:21]([OH:27])[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