3alpha,12alpha,15beta-Trihydroxy-5beta-cholan-24-oic Acid

Properties Image MNX_ID MNXM26306 reference lipidmapsM:LMST04010300 formula C24H40O5 global charge 0 mol weight 408.579 InChIKey HLPQPLQCKVJLJF-GXOHHMKPSA-N InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17-,18+,19-,20+,22-,23+,24+/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C MNX internals InChI (mnx) InChI=1/C24H40O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17-,18+,19-,20+,22-,23+,24+/m1/s1 SMILES (mnx) [CH3:1][C@H:13]([CH2:4][CH2:7][C:21](=[O:28])[OH:29])[C@H:17]1[CH2:11][C@@H:19]([OH:26])[C@H:22]2[C@@H:16]3[CH2:6][CH2:5][C@@H:14]4[CH2:10][C@H:15]([OH:25])[CH2:8][CH2:9][C@:23]4([CH3:2])[C@H:18]3[CH2:12][C@H:20]([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