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CHEBI:166740 - Taurocholic acid 3-sulfate

Default Structure
ChEBI IDCHEBI:166740
ChEBI NameTaurocholic acid 3-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H45NO10S2
Net Charge0
Average Mass595.777
Monoisotopic Mass595.24849
SMILES[H][C@@]12C[C@H](OS(=O)(=O)O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKeyLKTXOQJJFLAZRW-HZAMXZRMSA-N
ChEBI Ontology
Outgoing Relation(s)
Taurocholic acid 3-sulfate (CHEBI:166740) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonic acid
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