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CHEBI:17639 - 3-oxo-5β-cholanic acid

ChEBI IDCHEBI:17639
ChEBI Name3-oxo-5β-cholanic acid
Stars
ASCII Name3-oxo-5beta-cholanic acid
Secondary ChEBI IDsCHEBI:1623, CHEBI:20151, CHEBI:20152
Last Modified26 June 2017
DownloadsMolfile
FormulaC24H38O3
Net Charge0
Average Mass374.565
Monoisotopic Mass374.28210
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyKIQFUORWRVZTHT-OPTMKGCMSA-N
ChEBI Ontology
Outgoing Relation(s)
3-oxo-5β-cholanic acid (CHEBI:17639) is a oxo-5β-cholanic acid (CHEBI:25753)
3-oxo-5β-cholanic acid (CHEBI:17639) is conjugate acid of 3-oxo-5β-cholanate (CHEBI:11867)
Incoming Relation(s)
3-oxocholan-24-oyl-CoA (CHEBI:137539) has functional parent 3-oxo-5β-cholanic acid (CHEBI:17639)
3-oxo-5β-cholanate (CHEBI:11867) is conjugate base of 3-oxo-5β-cholanic acid (CHEBI:17639)
IUPAC Name 
3-oxo-5β-cholan-24-oic acid
Synonyms  Source
3-Oxo-5beta-cholanateKEGG COMPOUND
3-oxocholan-24-oic acidChemIDplus
3-ketolithocholic acidChemIDplus
Manual XrefsDatabases
C03070KEGG COMPOUND
LMST04010127LIPID MAPS
Registry NumbersSources
Beilstein:3218542Beilstein
CAS:1553-56-6ChemIDplus