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CHEBI:187805 - (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine

ChEBI IDCHEBI:187805
ChEBI Name(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H51NO7S
Net Charge0
Average Mass557.794
Monoisotopic Mass557.33862
SMILES[H][C@]12CC(O)C3C4CCC([C@H](C)CCC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/t17-,18-,19+,20-,21?,22?,23?,24?,25+,26?,28+,29-/m1/s1
InChIKeyLUBLVJXOGCYWKT-LBKWODNUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine (CHEBI:187805) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(2R,6R)-2-methyl-6-[(3R,5S,7R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulonic acid
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