3alpha,15beta,18-Trihydroxy-5beta-cholan-24-oic Acid

Properties Image MNX_ID MNXM29903 reference lipidmapsM:LMST04010112 formula C24H40O5 global charge 0 mol weight 408.579 InChIKey BHKJAJPWNSWZOS-NTQAIPPHSA-N InChI InChI=1S/C24H40O5/c1-14(3-6-21(28)29)19-12-20(27)22-17-5-4-15-11-16(26)7-9-23(15,2)18(17)8-10-24(19,22)13-25/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,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]3CC[C@@]21CO MNX internals InChI (mnx) InChI=1/C24H40O5/c1-14(3-6-21(28)29)19-12-20(27)22-17-5-4-15-11-16(26)7-9-23(15,2)18(17)8-10-24(19,22)13-25/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:3][CH2:6][C:21](=[O:28])[OH:29])[C@H:19]1[CH2:12][C@@H:20]([OH:27])[C@H:22]2[C@@H:17]3[CH2:5][CH2:4][C@@H:15]4[CH2:11][C@H:16]([OH:26])[CH2:7][CH2:9][C@:23]4([CH3:2])[C@H:18]3[CH2:8][CH2:10][C@:24]12[CH2:13][OH:25]

Parent-child relations graph

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