Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2348
Common Name:	cis-Jasmone
Systematic Name:	3-methyl-2-(pent-2Z-enyl)cyclopent-2-enone
RefMet Name:	cis-Jasmone
Synonyms:	[PubChem Synonyms]
Exact Mass:	164.1201 (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:	C11H16O
InChIKey:	XMLSXPIVAXONDL-PLNGDYQASA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Jasmonic acids [FA0202]
MoNA MS spectra:	View MS spectra
SMILES:	CC/C=C\CC1=C(C)CCC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1549018
LIPID MAPS ID:	LMFA02020009
CHEBI ID:	6084
HMDB ID:	HMDB0035601
KEGG ID:	C08490
Chemspider ID:	1266012
Plant Metabolite Hub(Pmhub):	MS000019958

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