Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54536
Common Name:	alpha-ionone
Systematic Name:	(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
RefMet Name:	alpha-Ionone
Synonyms:	(E)-alpha-Ionone; alpha-(E)-ionone; alpha-Ionon; alpha-Ionone; alpha-cyclocitrylideneacetone; trans-alpha-Ionone [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:	UZFLPKAIBPNNCA-BQYQJAHWSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC1=CCCC(C)(C)C1/C=C/C(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282108
CHEBI ID:	32319
HMDB ID:	HMDB0059883
KEGG ID:	C12286
Plant Metabolite Hub(Pmhub):	MS000022980

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