RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0003177
RefMet name3-Ketocholesterol
Systematic nameCholest-5-en-3-one
SynonymsPubChem Synonyms
Sum CompositionST 27:2;O View other entries in RefMet with this sum composition
Exact mass384.339215 (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
FormulaC27H44OView other entries in RefMet with this formula
Molecular descriptors
Molfile34534 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17
H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyGGCLNOIGPMGLDB-GYKMGIIDSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassSterols
Sub ClassCholesterols
Distribution of 3-Ketocholesterol in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 3-Ketocholesterol
External Links
Pubchem CID9908107
LIPID MAPSLMST01010248
ChEBI ID63906
HMDB IDHMDB0246773
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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