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CHEBI:43419 - isoursodeoxycholic acid

ChEBI IDCHEBI:43419
ChEBI Nameisoursodeoxycholic acid
Stars
DefinitionA dihydroxy-5β-cholanic acid that is (5β)-cholan-24-oic acid substituted by β-hydroxy groups at positions 3 and 7.
Secondary ChEBI IDsCHEBI:36236, CHEBI:43417
Last Modified23 October 2015
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC24H40O4
Net Charge0
Average Mass392.580
Monoisotopic Mass392.29266
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)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKeyRUDATBOHQWOJDD-DNMBCGTGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (1918882)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
isoursodeoxycholic acid (CHEBI:43419) has role human metabolite (CHEBI:77746)
isoursodeoxycholic acid (CHEBI:43419) is a dihydroxy-5β-cholanic acid (CHEBI:23775)
isoursodeoxycholic acid (CHEBI:43419) is conjugate acid of isoursodeoxycholate (CHEBI:78602)
Incoming Relation(s)
isoursodeoxycholate (CHEBI:78602) is conjugate base of isoursodeoxycholic acid (CHEBI:43419)
IUPAC Name 
3β,7β-dihydroxy-5β-cholan-24-oic acid
Synonyms  Source
isoursodeoxycholic acidChemIDplus
ISO-URSODEOXYCHOLIC ACIDPDBeChem
(3β,5β,7β)-3,7-dihydroxycholan-24-oic acidChemIDplus
3beta,7beta-Dihydroxy-5beta-cholan-24-oic acidKEGG COMPOUND
3beta,7beta-Dihydroxy-5beta-cholanoic acidKEGG COMPOUND
Isoursodeoxycholic acidKEGG COMPOUND
Manual XrefsDatabases
IU5PDBeChem
LMST04010035LIPID MAPS
C17662KEGG COMPOUND
HMDB0000686HMDB
Registry NumbersSources
Beilstein:4710930Beilstein
Reaxys:4710930Reaxys
CAS:78919-26-3ChemIDplus
CAS:78919-26-3KEGG COMPOUND
Citations