taurolithocholate 3-sulfate

Properties Image MNX_ID MNXM1950 reference chebi:58301 formula C26H43NO8S2 global charge -2 mol weight 561.763 InChIKey HSNPMXROZIQAQD-GBURMNQMSA-L InChI InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 SMILES C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 SMILES (mnx) [CH3:1][C@H:17]([CH2:4][CH2:9][C:24](=[N:27][CH2:14][CH2:15][S:36]([OH:29])(=[O:30])=[O:31])[OH:28])[C@H:21]1[CH2:7][CH2:8][C@H:22]2[C@@H:20]3[CH2:6][CH2:5][C@@H:18]4[CH2:16][C@H:19]([O:35][S:37]([OH:32])(=[O:33])=[O:34])[CH2:10][CH2:12][C@:25]4([CH3:2])[C@H:23]3[CH2:11][CH2:13][C@:26]12[CH3:3]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 10 in models (compartimentalized) 11