Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44571
Common Name:	1-(4-Hydroxy-3-methoxyphenyl)-3-decanone
Systematic Name:	1-(4-hydroxy-3-methoxyphenyl)decan-3-one
RefMet Name:	1-(4-Hydroxy-3-methoxyphenyl)-3-decanone
Synonyms:	[PubChem Synonyms]
Exact Mass:	278.1882 (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:	C17H26O3
InChIKey:	CZNLTCTYLMYLHL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Paradols [C0001709]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCC(=O)CCc1ccc(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:	94378
HMDB ID:	HMDB0030801
KEGG ID:	C10482
Chemspider ID:	85173
NP-MRD ID(NMR):	NP0036906
Plant Metabolite Hub(Pmhub):	MS000021669

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