Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201146
Common Name:	Laurocapram
Systematic Name:	1-dodecylazepan-2-one
RefMet Name:	Laurocapram
Synonyms:	1-Dodecylhexahydro-2H-azepin-2-one [PubChem Synonyms]
Exact Mass:	281.2719 (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:	C18H35NO
InChIKey:	AXTGDCSMTYGJND-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Lactams
ClassyFire subclass:	Caprolactams
ClassyFire direct parent:	Caprolactams
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCN1CCCCCC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42981
HMDB ID:	HMDB0253992
Chemspider ID:	39176

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