Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71312
Common Name:	5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate
Systematic Name:	5-(3-carboxy-3-oxo-propyl)-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid
Synonyms:	5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate; 5-(gamma-Carboxy-gamma-oxopropyl)-4,6-dihydroxypicolinate [PubChem Synonyms]
Exact Mass:	255.0379 (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:	C10H9NO7
InChIKey:	VWBAKCRPXQBUFQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives
ClassyFire direct parent:	5-alkyl-2-carboxypyrimidines
SMILES:	C(CC(=O)C(=O)O)c1c(cc(C(=O)O)[nH]c1=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54675774
KEGG ID:	C05656
Plant Metabolite Hub(Pmhub):	MS000018815

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.