Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47308
Common Name:	Homocapsaicin
Systematic Name:	(7E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide
RefMet Name:	Homocapsaicin
Synonyms:	[PubChem Synonyms]
Exact Mass:	319.2147 (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:	C19H29NO3
InChIKey:	JKIHLSTUOQHAFF-VQHVLOKHSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Methoxyphenols [C0000190]
SMILES:	CC(C)/C=C/CCCCCC(=O)NCc1ccc(c(c1)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6442566
HMDB ID:	HMDB0036329
Chemspider ID:	4946636
MetaCyc ID:	CPD-9331
Plant Metabolite Hub(Pmhub):	MS000102671

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