RefMet Compound Details

Created with Raphaƫl 2.1.0OHOHOOHHHHHH
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0010209
RefMet name12-Ketolithocholic acid
Systematic name3alpha-Hydroxy-12-oxo-5beta-cholan-24-oic acid
SynonymsPubChem Synonyms
Sum CompositionST 24:2;O4 View other entries in RefMet with this sum composition
Exact mass390.277010 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC24H38O4View other entries in RefMet with this formula
Molecular descriptors
Molfile36396 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,
(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1
InChIKeyCVNYHSDFZXHMMJ-VPUMZWJWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC(=O)[C@]12C)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassBile acids
Sub ClassC24 Bile acids
Distribution of 12-Ketolithocholic acid in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting 12-Ketolithocholic acid
External Links
Pubchem CID3080612
LIPID MAPSLMST04010155
ChEBI ID139134
HMDB IDHMDB0000328
Chemspider ID2338365
EPA CompToxDTXCID90220614
Spectral data for 12-Ketolithocholic acid standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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