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CHEBI:78604 - ursodeoxycholate

ChEBI IDCHEBI:78604
ChEBI Nameursodeoxycholate
Stars
DefinitionA bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified6 July 2017
Submitterlaimo
DownloadsMolfile
FormulaC24H39O4
Net Charge-1
Average Mass391.572
Monoisotopic Mass391.28538
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)[O-])[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKeyRUDATBOHQWOJDD-UZVSRGJWSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (21886157)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
ursodeoxycholate (CHEBI:78604) has role human metabolite (CHEBI:77746)
ursodeoxycholate (CHEBI:78604) is a bile acid anion (CHEBI:36235)
ursodeoxycholate (CHEBI:78604) is a cholanic acid anion (CHEBI:131878)
ursodeoxycholate (CHEBI:78604) is conjugate base of ursodeoxycholic acid (CHEBI:9907)
Incoming Relation(s)
ursodeoxycholate 3-sulfate(2−) (CHEBI:234529) has functional parent ursodeoxycholate (CHEBI:78604)
ursodeoxycholic acid (CHEBI:9907) is conjugate acid of ursodeoxycholate (CHEBI:78604)
IUPAC Name 
(3α,5β,7β)-3,7-dihydroxycholan-24-oate
UniProt Name  Source
ursodeoxycholateUniProt
Registry NumbersSources
Reaxys:5305486Reaxys