RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136174
RefMet name	Capsaicin
Systematic name	(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
Synonyms	PubChem Synonyms
Exact mass	305.199094 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H27NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38086 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8- 6+
InChIKey	YKPUWZUDDOIDPM-SOFGYWHQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)/C=C/CCCCC(=O)NCc1ccc(c(c1)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenols
Sub Class	Methoxyphenols
Distribution of Capsaicin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Capsaicin
External Links
Pubchem CID	1548943
LIPID MAPS	LMFA08020085
ChEBI ID	3374
KEGG ID	C06866
HMDB ID	HMDB0002227
Chemspider ID	1265957
MetaCyc ID	CAPSAICIN
EPA CompTox	DTXCID60809718
PhytoHub DB	PHUB001417
Spectral data for Capsaicin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)