EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:80774 - tauroursodeoxycholic acid

ChEBI IDCHEBI:80774
ChEBI Nametauroursodeoxycholic acid
Stars
DefinitionA bile acid taurine conjugate derived from ursoodeoxycholic acid.
Secondary ChEBI IDCHEBI:132326
Last Modified30 June 2016
SubmitterSteve
DownloadsMolfile
FormulaC26H45NO6S
Net Charge0
Average Mass499.714
Monoisotopic Mass499.29676
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(=O)NCCS(=O)(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
InChIKeyBHTRKEVKTKCXOH-LBSADWJPSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
faeces (UBERON:0001988) PubMed (22664055)
blood (UBERON:0000178) PubMed (14643509)
Roles Classification
Biological Roles:
apoptosis inhibitor  Any substance that inhibits the process of apoptosis (programmed cell death) in multi-celled organisms.
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Applications:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
bone density conservation agent  An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis.
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
neuroprotective agent  Any compound that can be used for the treatment of neurodegenerative disorders.
ChEBI Ontology
Outgoing Relation(s)
tauroursodeoxycholic acid (CHEBI:80774) has functional parent ursodeoxycholic acid (CHEBI:9907)
tauroursodeoxycholic acid (CHEBI:80774) has role anti-inflammatory agent (CHEBI:67079)
tauroursodeoxycholic acid (CHEBI:80774) has role apoptosis inhibitor (CHEBI:68494)
tauroursodeoxycholic acid (CHEBI:80774) has role bone density conservation agent (CHEBI:50646)
tauroursodeoxycholic acid (CHEBI:80774) has role cardioprotective agent (CHEBI:77307)
tauroursodeoxycholic acid (CHEBI:80774) has role human metabolite (CHEBI:77746)
tauroursodeoxycholic acid (CHEBI:80774) has role neuroprotective agent (CHEBI:63726)
tauroursodeoxycholic acid (CHEBI:80774) is a bile acid taurine conjugate (CHEBI:23219)
tauroursodeoxycholic acid (CHEBI:80774) is conjugate acid of tauroursodeoxycholate (CHEBI:132028)
Incoming Relation(s)
tauroursodeoxycholate (CHEBI:132028) is conjugate base of tauroursodeoxycholic acid (CHEBI:80774)
IUPAC Name 
2-[(3α,7β-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms  Source
N-(3-alpha,7-beta-Dihydroxy-5-beta-cholan-24-oyl)-TaurineHMDB
UrsodeoxycholyltaurineHMDB
N-(3α,7β-dihydroxy-5β-cholan-24-oyl)taurineChEBI
2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acidHMDB
TUDCAHMDB
N-ursodeoxycholoyltaurineChEBI
Manual XrefsDatabases
C16868KEGG COMPOUND
HMDB0000874HMDB
LMST05040015LIPID MAPS
5D5PDBeChem
CPD-18799MetaCyc
Tauroursodeoxycholic_acidWikipedia
Registry NumbersSources
Reaxys:3228312Reaxys
CAS:14605-22-2KEGG COMPOUND
CAS:14605-22-2ChemIDplus
Citations