3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate

Properties Image MNX_ID MNXM4349 reference chebi:58809 formula C24H41O7S global charge -1 mol weight 473.652 InChIKey BKZKSSHAWFCVDU-JLIFGLSWSA-M InChI InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 SMILES C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNX internals InChI (mnx) InChI=1/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:5][CH2:4][CH2:10][O:31][S:32]([OH:28])(=[O:29])=[O:30])[C@H:17]1[CH2:6][CH2:7][C@H:18]2[C@H:22]3[C@H:19]([CH2:13][C@H:21]([OH:27])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:9][CH2:8][C@@H:16]([OH:25])[CH2:11][C@@H:15]1[CH2:12][C@H:20]3[OH:26]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0