Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41494
Common Name:	4-Hydroxybenzaldehyde
Systematic Name:	4-hydroxybenzaldehyde
RefMet Name:	4-Hydroxybenzaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	122.0368 (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:	C7H6O2
InChIKey:	RGHHSNMVTDWUBI-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Hydroxybenzaldehydes [C0003978]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	126
CHEBI ID:	17597
HMDB ID:	HMDB0011718
KEGG ID:	C00633
Chemspider ID:	123
BMRB ID:	bmse010005
MetaCyc ID:	4-HYDROXYBENZALDEHYDE
Plant Metabolite Hub(Pmhub):	MS000006797

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