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CHEBI:136724 - 1β-hydroxydeoxycholic acid

ChEBI IDCHEBI:136724
ChEBI Name1β-hydroxydeoxycholic acid
Stars
ASCII Name1beta-hydroxydeoxycholic acid
DefinitionA trihydroxy-5β-cholanic acid in which the three hydroxy groups are located at positions 1β, 3α, and 12α.
Last Modified5 April 2017
SubmitterSteve
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)[C@H](O)C[C@@H](O)C2
InChIInChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1
InChIKeyDAKYVYUAVGJDRK-FPUZENINSA-N
Species of MetaboliteComponentSourceComments
Homo Sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (27402728)
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
bile acid metabolite  Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway.
ChEBI Ontology
Outgoing Relation(s)
1β-hydroxydeoxycholic acid (CHEBI:136724) has role bile acid metabolite (CHEBI:48887)
1β-hydroxydeoxycholic acid (CHEBI:136724) has role human urinary metabolite (CHEBI:84087)
1β-hydroxydeoxycholic acid (CHEBI:136724) is a 1-hydroxy steroid (CHEBI:71017)
1β-hydroxydeoxycholic acid (CHEBI:136724) is a 12α-hydroxy steroid (CHEBI:36846)
1β-hydroxydeoxycholic acid (CHEBI:136724) is a 3β-hydroxy steroid (CHEBI:36836)
1β-hydroxydeoxycholic acid (CHEBI:136724) is a trihydroxy-5β-cholanic acid (CHEBI:27114)
IUPAC Name 
1β,3α,12α-trihydroxy-5β-cholan-24-oic acid
Synonyms  Source
(1β,3α,5β,12α)-1,3,12-trihydroxycholan-24-oic acidIUPAC
1beta-Hydroxydeoxycholic acidChemIDplus
1beta,3alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acidChemIDplus
1beta,3alpha,2alpha-Trihydroxy-5beta-cholanoic acidChemIDplus
1β-OH-deoxycholic acidChEBI
Registry NumbersSources
Reaxys:5768876Reaxys
CAS:80434-32-8ChemIDplus
Citations