RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0009730
RefMet name	beta-Ionone
Systematic name	(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Synonyms	PubChem Synonyms
Exact mass	192.151415 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C13H20O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	47389 (Download molfile/View MW Metabolite Database details)
InChI	InChI=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+
InChIKey	PSQYTAPXSHCGMF-BQYQJAHWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=C(/C=C/C(=O)C)C(C)(C)CCC1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C40 isoprenoids
Distribution of beta-Ionone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting beta-Ionone
External Links
Pubchem CID	638014
ChEBI ID	32325
KEGG ID	C12287
HMDB ID	HMDB0036565
Chemspider ID	553581
MetaCyc ID	CPD-7204
EPA CompTox	DTXCID3027952
PhytoHub DB	PHUB001457
Spectral data for beta-Ionone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)