tauro-beta-muricholate (CHEBI:133064)

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CHEBI:133064 - tauro-β-muricholate

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ChEBI ID	CHEBI:133064
ChEBI Name	tauro-β-muricholate
Stars
ASCII Name	tauro-beta-muricholate
Definition	A cholanic acid conjugate anion that is the conjugate base of tauro-β-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3.
Last Modified	17 May 2022
Submitter	Steve
Downloads	Molfile

Formula	C26H44NO7S
Net Charge	-1
Average Mass	514.705
Monoisotopic Mass	514.28440
SMILES	[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])[C@H](O)[C@H](O)[C@@]21[H]
InChI	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1
InChIKey	XSOLDPYUICCHJX-UZUDEGBHSA-M

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	-	PubMed (23395169)
Rattus norvegicus (ncbitaxon:10116)	-	PubMed (6825837)

Roles Classification

Biological Roles:

human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).

ChEBI Ontology

Outgoing Relation(s)
	tauro-β-muricholate (CHEBI:133064) has role human metabolite (CHEBI:77746)
	tauro-β-muricholate (CHEBI:133064) has role rat metabolite (CHEBI:86264)
	tauro-β-muricholate (CHEBI:133064) is a cholanic acid conjugate anion (CHEBI:131879)
	tauro-β-muricholate (CHEBI:133064) is a organosulfonate oxoanion (CHEBI:33554)
	tauro-β-muricholate (CHEBI:133064) is conjugate base of tauro-β-muricholic acid (CHEBI:133057)
Incoming Relation(s)
Incoming Relation(s)	tauro-β-muricholic acid (CHEBI:133057) is conjugate acid of tauro-β-muricholate (CHEBI:133064)

IUPAC Name
2-[(3α,6β,7β-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonate

Synonyms	Source
β-tauromuricholate	ChEBI
N-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-taurinate	ChEBI
2-{[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonate	IUPAC
tauro-beta-muricholate	ChEBI

UniProt Name	Source
tauro-β-muricholate	UniProt

Manual Xrefs	Databases
CPD-18800	MetaCyc

Citations