RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0009730
RefMet namebeta-Ionone
Systematic name(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
SynonymsPubChem Synonyms
Exact mass192.151415 (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
FormulaC13H20OView other entries in RefMet with this formula
Molecular descriptors
Molfile47389 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKeyPSQYTAPXSHCGMF-BQYQJAHWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC1=C(/C=C/C(=O)C)C(C)(C)CCC1
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC15 isoprenoids
Distribution of beta-Ionone 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 beta-Ionone
External Links
Pubchem CID638014
ChEBI ID32325
KEGG IDC12287
HMDB IDHMDB0036565
Chemspider ID553581
MetaCyc IDCPD-7204
EPA CompToxDTXCID3027952
PhytoHub DBPHUB001457
Spectral data for beta-Ionone 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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