3beta,4beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid

Properties Image MNX_ID MNXM25309 reference lipidmapsM:LMST04010078 formula C24H40O5 global charge 0 mol weight 408.579 InChIKey FRYVQXCDSBCDAU-RRYZYELHSA-N InChI InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNX internals InChI (mnx) InChI=1/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:13]([CH2:4][CH2:9][C:21](=[O:27])[OH:28])[C@H:15]1[CH2:7][CH2:8][C@H:16]2[C@@H:14]3[CH2:5][CH2:6][C@@H:17]4[C@@H:22]([OH:29])[C@@H:19]([OH:25])[CH2:10][CH2:11][C@:23]4([CH3:2])[C@H:18]3[CH2:12][C@H:20]([OH:26])[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