Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47389
Common Name:	beta-Ionone
Systematic Name:	(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
RefMet Name:	beta-Ionone
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.1514 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H20O
InChIKey:	PSQYTAPXSHCGMF-BQYQJAHWSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC1=C(/C=C/C(=O)C)C(C)(C)CCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	638014
CHEBI ID:	32325
HMDB ID:	HMDB0036565
KEGG ID:	C12287
Chemspider ID:	553581
MetaCyc ID:	CPD-7204
EPA CompTox DB:	DTXCID3027952
Plant Metabolite Hub(Pmhub):	MS000022981

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y