Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52971
Common Name:	Apocynin
Systematic Name:	1-(4-hydroxy-3-methoxyphenyl)ethan-1-one
RefMet Name:	Apocynin
Synonyms:	1-(4-Hydroxy-3-methoxyphenyl)ethanone; 4'-hydroxy-3'-methoxyacetophenone; 4-Acetyl-2-methoxyphenol; 4-Hydroxy-3-methoxyphenyl methyl ketone; Acetoguaiacon; Acetoguaiacone; Acetovanillone; Apocynin [PubChem Synonyms]
Exact Mass:	166.0630 (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:	C9H10O3
InChIKey:	DFYRUELUNQRZTB-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alkyl-phenylketones [C0004298]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)c1ccc(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:	2214
CHEBI ID:	2781
HMDB ID:	HMDB0247918
BMRB ID:	bmse010031
NP-MRD ID(NMR):	NP0002802
Plant Metabolite Hub(Pmhub):	MS000004025

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