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

Default Structure
ChEBI IDCHEBI:16312
ChEBI Name3α,7α-dihydroxy-12-oxo-5β-cholanic acid
Stars
ASCII Name3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid
Secondary ChEBI IDsCHEBI:1703, CHEBI:20227, CHEBI:20228
Last Modified3 August 2014
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
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@H](C)CCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeyMIHNUBCEFJLAGN-DMMBONCOSA-N
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
3,7-dihydroxy-12-oxocholanoic acidChemIDplus
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanateKEGG COMPOUND
(3α,5β,7α)-3,7-dihydroxy-12-oxocholan-24-oic acidChemIDplus
Manual XrefsDatabases
C01292KEGG COMPOUND
LMST04010176LIPID MAPS
Registry NumbersSources
Beilstein:3224670Beilstein
CAS:2458-08-4ChemIDplus