Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54378
Common Name:	Bufexamac
Systematic Name:	2-(4-butoxyphenyl)-N-hydroxyacetamide
RefMet Name:	Bufexamac
Synonyms:	2-(p-Butoxyphenyl)-acetohydroxamic acid; 4-Butoxy-N-hydroxybenzeneacetamide; 4-Butoxyphenylacetohydroxamic acid; Acide p-butoxyphenylacethydroxamique; Bufexamic acid; p-Butoxyphenylacetohydroxamic acid [PubChem Synonyms]
Exact Mass:	223.1208 (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:	C12H17NO3
InChIKey:	MXJWRABVEGLYDG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylacetamides [C0002363]
ClassyFire direct parent:	Phenylacetamides [C0002363]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCOc1ccc(cc1)CC(=O)NO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2466
CHEBI ID:	31317
EPA CompTox DB:	DTXCID5025368
Plant Metabolite Hub(Pmhub):	MS000001435

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