CHEBI:145227 - tauroursocholic acid

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ChEBI Name tauroursocholic acid
ChEBI ID CHEBI:145227
Definition A bile acid taurine conjugate of ursocholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Mark Williams
Supplier Information
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Formula C26H45NO7S
Net Charge 0
Average Mass 515.710
Monoisotopic Mass 515.29167
InChI InChI=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
InChIKey WBWWGRHZICKQGZ-FREJXKSPSA-N
SMILES C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)O)[H])C
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in blood serum (BTO:0000133). See: DOI
Roles Classification
Biological Role(s): 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).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acid IUPAC
N-(3α,7β,12α-trihydroxy-5β-cholan-24-oyl)-taurine LIPID MAPS
Manual Xrefs Databases
FDB022301 FooDB
HMDB0000889 HMDB
LMST05040014 LIPID MAPS
View more database links
Registry Number Type Source
86386-60-9 CAS Registry Number HMDB
Citations Waiting for Citations Types Sources
1993648 PubMed citation Europe PMC
2318973 PubMed citation Europe PMC
2349395 PubMed citation Europe PMC
7790709 PubMed citation Europe PMC
7968602 PubMed citation Europe PMC
9177526 PubMed citation Europe PMC
Last Modified
24 February 2020