Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37535
Common Name:	3-Succinoylpyridine
Systematic Name:	4-oxo-4-(pyridin-3-yl)butanoic acid
RefMet Name:	3-Succinoylpyridine
Synonyms:	[PubChem Synonyms]
Exact Mass:	179.0582 (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:	C9H9NO3
InChIKey:	JGSUNMCABQUBOY-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Keto acids and derivatives
ClassyFire subclass:	Gamma-keto acids and derivatives
ClassyFire direct parent:	Gamma-keto acids and derivatives
SMILES:	c1cc(cnc1)C(=O)CCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	437
CHEBI ID:	66951
HMDB ID:	HMDB0000992
KEGG ID:	C19569
Chemspider ID:	424
METLIN ID:	5924
MetaCyc ID:	CPD-14094
Plant Metabolite Hub(Pmhub):	MS000000196

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.