3beta,6alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid

Properties Image MNX_ID MNXM28410 reference lipidmapsM:LMST04010082 formula C24H40O5 global charge 0 mol weight 408.579 InChIKey GCAHOAMXTYBLNZ-GSQHVTSPSA-N InChI InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)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]3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNX internals InChI (mnx) InChI=1/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)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][CH2:7][C:22](=[O:28])[OH:29])[C@H:16]1[CH2:5][CH2:6][C@H:17]2[C@@H:15]3[CH2:11][C@H:20]([OH:26])[C@@H:19]4[CH2:10][C@@H:14]([OH:25])[CH2:8][CH2:9][C@:23]4([CH3:2])[C@H:18]3[CH2:12][C@H: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