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CHEBI:145227 - tauroursocholic acid

ChEBI IDCHEBI:145227
ChEBI Nametauroursocholic acid
Stars
DefinitionA bile acid taurine conjugate of ursocholic acid.
Last Modified24 February 2020
Submittermwilliams
DownloadsMolfile
FormulaC26H45NO7S
Net Charge0
Average Mass515.713
Monoisotopic Mass515.29167
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1
InChIKeyWBWWGRHZICKQGZ-FREJXKSPSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) blood serum (BTO:0000133) DOI (/10.1021/ac1007078)
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)
tauroursocholic acid (CHEBI:145227) has functional parent ursocholic acid (CHEBI:81240)
tauroursocholic acid (CHEBI:145227) has role human metabolite (CHEBI:77746)
tauroursocholic acid (CHEBI:145227) has role rat metabolite (CHEBI:86264)
tauroursocholic acid (CHEBI:145227) is a bile acid taurine conjugate (CHEBI:23219)
tauroursocholic acid (CHEBI:145227) is conjugate acid of tauroursocholate (CHEBI:146213)
Incoming Relation(s)
tauroursocholate (CHEBI:146213) is conjugate base of tauroursocholic acid (CHEBI:145227)
IUPAC Name 
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms  Source
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acidIUPAC
N-(3α,7β,12α-trihydroxy-5β-cholan-24-oyl)-taurineLIPID MAPS
Manual XrefsDatabases
HMDB0000889HMDB
FDB022301FooDB
LMST05040014LIPID MAPS
Registry NumbersSources
CAS:86386-60-9HMDB
Citations