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
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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:txidtxid9606) See: MetaboLights Study
Homo sapiens (NCBI:txidtxid9606) See: PubMed
Roles Classification
Biological Role(s): human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
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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
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Citation Waiting for Citations Type Source
27635669 PubMed citation Europe PMC
Last Modified
18 January 2018