Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51565
Common Name:	4-Hydroxyacetophenone
Systematic Name:	1-(4-hydroxyphenyl)ethanone
Synonyms:	(4-hydroxyphenyl)ethan-1-one; 4'-hydroxyacetophenone; 4-Acetylphenol; 4-Hydroxyacetophenone; Methyl p-hydroxyphenyl ketone; p-Hydroxyacetophenone; p-Hydroxyphenyl methyl ketone; para-Hydroxyacetophenone [PubChem Synonyms]
Exact Mass:	136.0524 (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:	C8H8O2
InChIKey:	TXFPEBPIARQUIG-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Alkyl-phenylketones
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)c1ccc(cc1)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7469
CHEBI ID:	28032
BMRB ID:	bmse010030
MetaCyc ID:	CPD-10598
NP-MRD ID(NMR):	NP0002808
EPA CompTox DB:	DTXCID209133
Plant Metabolite Hub(Pmhub):	MS000021848

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.