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

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

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ChEBI ID	CHEBI:136361
ChEBI Name	(25R)-3α,7α-dihydroxy-5β-cholestan-26-oyl taurine
Stars
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.
Last Modified	18 January 2018
Submitter	mwilliams
Downloads	Molfile

Formula	C29H51NO6S
Net Charge	0
Average Mass	541.795
Monoisotopic Mass	541.34371
SMILES	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@]1([H])[C@H](O)C2
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

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)
	-	PubMed (27635669)
	-	MetaboLights (MTBLS364)

Roles Classification

Biological Role:

human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

ChEBI Ontology

Outgoing Relation(s)
	(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 Xrefs	Databases
LMST05040008	LIPID MAPS

Citations