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CHEBI:182389 - Tauromurocholate

ChEBI IDCHEBI:182389
ChEBI NameTauromurocholate
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SubmitterMetaboLights
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FormulaC26H45NO6S
Net Charge0
Average Mass499.714
Monoisotopic Mass499.29676
SMILES[H][C@@]12C[C@@H](O)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23-,25-,26-/m1/s1
InChIKeyHMXPOCDLAFAFNT-CZNXQHJVSA-N
ChEBI Ontology
Outgoing Relation(s)
Tauromurocholate (CHEBI:182389) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-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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