3beta,9alpha-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid

Properties Image MNX_ID MNXM27644 reference lipidmapsM:LMST04010292 formula C24H38O5 global charge 0 mol weight 406.563 InChIKey UGIYNEUNLPMQNC-NEHMKONHSA-N InChI InChI=1S/C24H38O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-19,25,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,22-,23+,24+/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)C(=O)C[C@]12C MNX internals InChI (mnx) InChI=1/C24H38O5/c1-14(4-9-21(27)28)17-7-8-18-19-6-5-15-12-16(25)10-11-23(15,3)24(19,29)20(26)13-22(17,18)2/h14-19,25,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,22-,23+,24+/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:4][CH2:9][C:21](=[O:27])[OH:28])[C@H:17]1[CH2:7][CH2:8][C@H:18]2[C@@H:19]3[CH2:6][CH2:5][C@@H:15]4[CH2:12][C@@H:16]([OH:25])[CH2:10][CH2:11][C@:23]4([CH3:3])[C@@:24]3([OH:29])[C:20](=[O:26])[CH2:13][C@:22]12[CH3:2]

Parent-child relations graph

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