Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46996
Common Name:	alpha-Irone
Systematic Name:	(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
RefMet Name:	alpha-Irone
Synonyms:	[PubChem Synonyms]
Exact Mass:	206.1671 (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:	C14H22O
InChIKey:	JZQOJFLIJNRDHK-CMDGGOBGSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC1=CCC(C)C(C)(C)C1/C=C/C(=O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5371002
CHEBI ID:	10284
HMDB ID:	HMDB0035631
KEGG ID:	C09690
Chemspider ID:	4521669
EPA CompTox DB:	DTXCID10196549
Plant Metabolite Hub(Pmhub):	MS000020940

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