Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38086
Common Name:	Capsaicin
Systematic Name:	(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
RefMet Name:	Capsaicin
Synonyms:	[PubChem Synonyms]
Exact Mass:	305.1991 (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:	C18H27NO3
InChIKey:	YKPUWZUDDOIDPM-SOFGYWHQSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1548943
LIPID MAPS ID:	LMFA08020085
CHEBI ID:	3374
HMDB ID:	HMDB0002227
KEGG ID:	C06866
Chemspider ID:	1265957
MetaCyc ID:	CAPSAICIN
EPA CompTox DB:	DTXCID60809718
Plant Metabolite Hub(Pmhub):	MS000000297

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