Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70153
Common Name:	Dehydrofalcarinone
Systematic Name:	(9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-one
RefMet Name:	Dehydrofalcarinone
Synonyms:	AC1NQY3Q; C08445; (9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-one [PubChem Synonyms]
Exact Mass:	240.1514 (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:	C17H20O
InChIKey:	HLHBDMWPPKHNDQ-KHPPLWFESA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Enones [C0001363]
SMILES:	C=CCCCCC/C=C\CC#CC#CC(=O)C=C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281145
LIPID MAPS ID:	LMFA12000337
CHEBI ID:	4364
KEGG ID:	C08445
Plant Metabolite Hub(Pmhub):	MS000019920

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