Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87100
Common Name:	Dihydrocapsaicin
Systematic Name:	N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamide
RefMet Name:	Dihydrocapsaicin
Synonyms:	6,7-Dihydrocapsaicin [PubChem Synonyms]
Exact Mass:	307.2147 (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:	C18H29NO3
InChIKey:	XJQPQKLURWNAAH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Methoxyphenols [C0000190]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)CCCCCCC(=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:	107982
LIPID MAPS ID:	LMFA08020318
CHEBI ID:	46932
HMDB ID:	HMDB0038457
KEGG ID:	C16952
Chemspider ID:	97096
EPA CompTox DB:	DTXCID2021864
Plant Metabolite Hub(Pmhub):	MS000000705
PhytoHub ID:	PHUB001445

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	10
van der Waals Molecular volume:	323.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.56 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	4.01
Molar Refractivity:	89.05
Fraction sp3 Carbons:
sp3 Carbons:

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