Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38253
Common Name:	Benzyl alcohol
Systematic Name:	phenylmethanol
RefMet Name:	Benzyl alcohol
Synonyms:	[PubChem Synonyms]
Exact Mass:	108.0575 (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:	C7H8O
InChIKey:	WVDDGKGOMKODPV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzyl alcohols [C0000033]
ClassyFire direct parent:	Benzyl alcohols [C0000033]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc(cc1)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	244
CHEBI ID:	17987
HMDB ID:	HMDB0003119
KEGG ID:	C00556
Chemspider ID:	13860335
BMRB ID:	bmse000407
MetaCyc ID:	BENZYL-ALCOHOL
NP-MRD ID(NMR):	NP0000747
EPA CompTox DB:	DTXCID70152
Plant Metabolite Hub(Pmhub):	MS000016220

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