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CHEBI:166738 - Taurochenodeoxycholic acid 7-sulfate

ChEBI IDCHEBI:166738
ChEBI NameTaurochenodeoxycholic acid 7-sulfate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H45NO9S2
Net Charge0
Average Mass579.778
Monoisotopic Mass579.25357
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]1([H])[C@H](OS(=O)(=O)O)C2
InChIInChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyWTKQKSAFONWCMW-BJLOMENOSA-N
ChEBI Ontology
Outgoing Relation(s)
Taurochenodeoxycholic acid 7-sulfate (CHEBI:166738) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-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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HMDB0002498HMDB
24850142ChemSpider
LMST05020030LIPID MAPS