Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44044
Common Name:	4-Hydroxybenzeneacetonitrile
Systematic Name:	2-(4-hydroxyphenyl)acetonitrile
RefMet Name:	4-Hydroxybenzeneacetonitrile
Synonyms:	[PubChem Synonyms]
Exact Mass:	133.0528 (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:	C8H7NO
InChIKey:	AYKYOOPFBCOXSL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzyl cyanides [C0001220]
ClassyFire direct parent:	Benzyl cyanides [C0001220]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1CC#N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	26548
CHEBI ID:	16667
HMDB ID:	HMDB0029757
KEGG ID:	C03766
Chemspider ID:	24729
BMRB ID:	bmse000441
MetaCyc ID:	CPD-1074
NP-MRD ID(NMR):	NP0002742
Plant Metabolite Hub(Pmhub):	MS000008488

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