Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41499
Common Name:	4-Hydroxybenzyl alcohol
Systematic Name:	4-(hydroxymethyl)phenol
RefMet Name:	4-Hydroxybenzyl alcohol
Synonyms:	[PubChem Synonyms]
Exact Mass:	124.0524 (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:	C7H8O2
InChIKey:	BVJSUAQZOZWCKN-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:	c1cc(ccc1CO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	125
CHEBI ID:	437856
HMDB ID:	HMDB0011724
KEGG ID:	C17467
Chemspider ID:	122
BMRB ID:	bmse010028
MetaCyc ID:	4-HYDROXY-BENZYL-ALCOHOL
NP-MRD ID(NMR):	NP0002820
Plant Metabolite Hub(Pmhub):	MS000006811

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