Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3475
Common Name:	2-tridecene-4,7-diynal
Systematic Name:	2-tridecene-4,7-diynal
RefMet Name:	2-Tridecene-4,7-diynal
Synonyms:	[PubChem Synonyms]
Exact Mass:	188.1201 (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:	C13H16O
InChIKey:	UNXLTTXDLORHGO-VAWYXSNFSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty aldehydes [FA06]
SMILES:	CCCCCCC#CC#C/C=C/C=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5283365
LIPID MAPS ID:	LMFA06000077
CHEBI ID:	137809

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