3a,7b,21-trihydroxy-5b-cholanoic acid

Properties Image MNX_ID MNXM36880 reference chebi:145759 formula C24H40O6 global charge 0 mol weight 424.578 InChIKey JHBLUEHIRYMJOU-ZSFPCQDKSA-N InChI InChI=1S/C24H40O6/c1-23-9-7-14(25)11-13(23)12-19(27)21-15-3-4-17(24(15,2)10-8-16(21)23)22(30)18(26)5-6-20(28)29/h13-19,21-22,25-27,30H,3-12H2,1-2H3,(H,28,29)/t13?,14-,15?,16?,17?,18?,19+,21?,22+,23+,24+/m1/s1 SMILES C[C@]12CC[C@@H](O)CC1C[C@H](O)C1C2CC[C@@]2(C)C1CCC2[C@H](O)C(O)CCC(=O)O MNX internals InChI (mnx) InChI=1/C24H40O6/c1-23-9-7-14(25)11-13(23)12-19(27)21-15-3-4-17(24(15,2)10-8-16(21)23)22(30)18(26)5-6-20(28)29/h13-19,21-22,25-27,30H,3-12H2,1-2H3,(H,28,29)/t13?,14-,15?,16?,17?,18?,19+,21?,22+,23+,24+/m1/s1 SMILES (mnx) [CH3:1][C@:23]12[CH2:9][CH2:7][C@@H:14]([OH:25])[CH2:11][CH:13]1[CH2:12][C@H:19]([OH:27])[CH:21]1[CH:15]3[CH2:3][CH2:4][CH:17]([C@@H:22]([CH:18]([CH2:5][CH2:6][C:20](=[O:28])[OH:29])[OH:26])[OH:30])[C@@:24]3([CH3:2])[CH2:10][CH2:8][CH:16]12

Parent-child relations graph

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