CHEBI:136361 - (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine

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ChEBI Name (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine ChEBI ID CHEBI:136361 ChEBI ASCII Name (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl taurine Definition A cholestanoid obtained by formal condensation of the carboxy group of (25R)-3α,7α-dihydroxy-5β-cholestan-26-oic acid with the amino group of taurine. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C29H51NO6S Net Charge 0 Average Mass 541.786 Monoisotopic Mass 541.34371 InChI InChI=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 InChIKey JPTLXYYSWLLUOV-KTWWJORASA-N SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC[C@H](C(NCCS(O)(=O)=O)=O)C)C)[H])[H])C)[H])C Metabolite of Species Details Homo sapiens (NCBI:txid9606) See: MetaboLights Study Homo sapiens (NCBI:txid9606) See: PubMed Roles Classification Biological Role(s): human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. View more via ChEBI Ontology ChEBI Ontology Outgoing (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine (CHEBI:136361) has functional parent (25R)-3α,7α-dihydroxy-5β-cholestan-26-oic acid (CHEBI:48467) (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine (CHEBI:136361) has functional parent taurine (CHEBI:15891) (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine (CHEBI:136361) has role human xenobiotic metabolite (CHEBI:76967) (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine (CHEBI:136361) is a 3α-hydroxy steroid (CHEBI:36835) (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine (CHEBI:136361) is a 7α-hydroxy steroid (CHEBI:36843) (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine (CHEBI:136361) is a cholestanoid (CHEBI:50401) (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine (CHEBI:136361) is a monocarboxylic acid amide (CHEBI:29347) (25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine (CHEBI:136361) is a organosulfonic acid (CHEBI:33551) IUPAC Name 2-{[(25R)-3α,7α-dihydroxy-26-oxo-5β-cholestan-26-yl]amino}ethane-1-sulfonic acid Synonym Source 2-{[(3α,5β,7α,25R)-3,7-dihydroxy-26-oxocholestan-26-yl]amino}ethane-1-sulfonic acid IUPAC Manual Xref Database LMST05040008 LIPID MAPS View more database links Citation Type Source 27635669 PubMed citation Europe PMC Last Modified 18 January 2018