Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67598
Common Name:	3-Pyridinecarboxaldehyde
Systematic Name:	pyridine-3-carbaldehyde
RefMet Name:	3-Pyridinecarboxaldehyde
Synonyms:	Nicotinaldehyde; Pyridine-3-carbaldehyde; 3-Pyridinaldehyde; 3-Pyridylcarboxaldehyde [PubChem Synonyms]
Exact Mass:	107.0371 (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:	C6H5NO
InChIKey:	QJZUKDFHGGYHMC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridine carboxaldehydes [C0002212]
ClassyFire direct parent:	Pyridine carboxaldehydes [C0002212]
SMILES:	c1cc(cnc1)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10371
HMDB ID:	HMDB0245978
KEGG ID:	C07327
MetaCyc ID:	CPD-9060
EPA CompTox DB:	DTXCID002044
Plant Metabolite Hub(Pmhub):	MS000019518

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