CHEBI:16312 - 3α,7α-dihydroxy-12-oxo-5β-cholanic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,7α-dihydroxy-12-oxo-5β-cholanic acid
ChEBI ID CHEBI:16312
ChEBI ASCII Name 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:20227, CHEBI:1703, CHEBI:20228
Supplier Information
Download Molfile XML SDF
Formula C24H38O5
Net Charge 0
Average Mass 406.55552
Monoisotopic Mass 406.27192
InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
InChIKey MIHNUBCEFJLAGN-DMMBONCOSA-N
SMILES [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O
ChEBI Ontology
Outgoing 3α,7α-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:16312) is a oxo-5β-cholanic acid (CHEBI:25753)
3α,7α-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:16312) is conjugate acid of 3α,7α-dihydroxy-12-oxo-5β-cholanate (CHEBI:11901)
Incoming 3α,7α-dihydroxy-12-oxo-5β-cholanate (CHEBI:11901) is conjugate base of 3α,7α-dihydroxy-12-oxo-5β-cholanic acid (CHEBI:16312)
IUPAC Name
3α,7α-dihydroxy-12-oxo-5β-cholan-24-oic acid
Synonyms Sources
(3α,5β,7α)-3,7-dihydroxy-12-oxocholan-24-oic acid ChemIDplus
3,7-dihydroxy-12-oxocholanoic acid ChemIDplus
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate KEGG COMPOUND
Manual Xrefs Databases
C01292 KEGG COMPOUND
LMST04010176 LIPID MAPS
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Registry Numbers Types Sources
2458-08-4 CAS Registry Number ChemIDplus
3224670 Beilstein Registry Number Beilstein
Last Modified
04 August 2014