CHEBI:17639 - 3-oxo-5β-cholanic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-oxo-5β-cholanic acid
ChEBI ID CHEBI:17639
ChEBI ASCII Name 3-oxo-5beta-cholanic acid
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1623, CHEBI:20151, CHEBI:20152
Supplier Information
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Formula C24H38O3
Net Charge 0
Average Mass 374.55672
Monoisotopic Mass 374.28210
InChI InChI=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
InChIKey KIQFUORWRVZTHT-OPTMKGCMSA-N
SMILES [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2
ChEBI Ontology
Outgoing 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 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 Sources
3-ketolithocholic acid ChemIDplus
3-Oxo-5beta-cholanate KEGG COMPOUND
3-oxocholan-24-oic acid ChemIDplus
Manual Xrefs Databases
C03070 KEGG COMPOUND
LMST04010127 LIPID MAPS
View more database links
Registry Numbers Types Sources
1553-56-6 CAS Registry Number ChemIDplus
3218542 Beilstein Registry Number Beilstein
Last Modified
26 June 2017