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CHEBI:16390 - 3α,12α-dihydroxy-7-oxo-5β-cholanic acid

ChEBI IDCHEBI:16390
ChEBI Name3α,12α-dihydroxy-7-oxo-5β-cholanic acid
Stars
ASCII Name3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid
Secondary ChEBI IDsCHEBI:1688, CHEBI:20209, CHEBI:20210
Last Modified3 August 2014
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[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/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKeyRHCPKKNRWFXMAT-RRWYKFPJSA-N
ChEBI Ontology
Outgoing Relation(s)
3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390) is a 7-oxo steroid (CHEBI:47789)
3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390) is a oxo-5β-cholanic acid (CHEBI:25753)
3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390) is conjugate acid of 3α,12α-dihydroxy-7-oxo-5β-cholanate (CHEBI:11893)
Incoming Relation(s)
3α,12α-dihydroxy-7-oxo-5β-cholanate (CHEBI:11893) is conjugate base of 3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390)
IUPAC Name 
3α,12α-dihydroxy-7-oxo-5β-cholan-24-oic acid
Synonyms  Source
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanateKEGG COMPOUND
7-ketodeoxycholic acidChemIDplus
3α,12α-diol-7-one-5β-cholanoic acidChemIDplus
3α,12α-dihydroxy-7-keto-5β-cholanoic acidChemIDplus
7-oxodeoxycholic acidChemIDplus
(3α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-oic acidChemIDplus
Manual XrefsDatabases
C04643KEGG COMPOUND
LMST04010184LIPID MAPS
Registry NumbersSources
Beilstein:3224679Beilstein
CAS:911-40-0ChemIDplus