Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48347
Common Name:	2,4-Dodecadienoic acid pyrrolidide
Systematic Name:	(2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one
RefMet Name:	2,4-Dodecadienoic acid pyrrolidide
Synonyms:	[PubChem Synonyms]
Exact Mass:	249.2093 (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:	C16H27NO
InChIKey:	UAIYHWLHQSKQLW-PEGOPYGQSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolidines [C0000218]
ClassyFire subclass:	N-acylpyrrolidines [C0003023]
ClassyFire direct parent:	N-acylpyrrolidines [C0003023]
SMILES:	CCCCCCC/C=C/C=C/C(=O)N1CCCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10999431
HMDB ID:	HMDB0038841
Chemspider ID:	9174623
Plant Metabolite Hub(Pmhub):	MS000158504

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