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CHEBI:187675 - (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-27-oyl taurine

ChEBI IDCHEBI:187675
ChEBI Name(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-27-oyl taurine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H51NO6S
Net Charge0
Average Mass541.795
Monoisotopic Mass541.34371
SMILES[H][C@]12CC(O)C3C4CCC([C@H](C)CCC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@@]4(C)CCC3[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C29H51NO6S/c1-18(6-5-7-19(2)27(33)30-14-15-37(34,35)36)22-8-9-23-26-24(11-13-29(22,23)4)28(3)12-10-21(31)16-20(28)17-25(26)32/h18-26,31-32H,5-17H2,1-4H3,(H,30,33)(H,34,35,36)/t18-,19-,20+,21-,22?,23?,24?,25?,26?,28+,29-/m1/s1
InChIKeyJPTLXYYSWLLUOV-JKUDCFINSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-27-oyl taurine (CHEBI:187675) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name 
2-[[(2R,6R)-6-[(3R,5S,7R,10S,13R)-3,7-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]-2-methylheptanoyl]amino]ethanesulonic acid
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LMST05040008LIPID MAPS
24850148ChemSpider