Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43948
Common Name:	3-Methylbenzaldehyde
Systematic Name:	3-methylbenzaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	120.0575 (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:	C8H8O
InChIKey:	OVWYEQOVUDKZNU-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:	Cc1cccc(c1)C=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12105
CHEBI ID:	28476
HMDB ID:	HMDB0029637
KEGG ID:	C07209
Chemspider ID:	21168826
BMRB ID:	bmse000552
MetaCyc ID:	CPD-8774
Plant Metabolite Hub(Pmhub):	MS000019480

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