Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43983
Common Name:	4-Methoxybenzaldehyde
Systematic Name:	4-methoxybenzaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	136.0524 (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:	C8H8O2
InChIKey:	ZRSNZINYAWTAHE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoyl derivatives [C0000321]
ClassyFire direct parent:	Benzoyl derivatives [C0000321]
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccc(cc1)C=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31244
CHEBI ID:	366673
HMDB ID:	HMDB0029686
KEGG ID:	C10761
Chemspider ID:	21105937
BMRB ID:	bmse010130
EPA CompTox DB:	DTXCID906997
Plant Metabolite Hub(Pmhub):	MS000006849
PhytoHub ID:	PHUB001268

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