Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67543
Common Name:	Chelidonic acid
Systematic Name:	4-oxopyran-2,6-dicarboxylic acid
RefMet Name:	Chelidonic acid
Synonyms:	4-OXO-4H-PYRAN-2,6-DICARBOXYLIC ACID; Jervasic acid; Jervaic acid; Jerva acid [PubChem Synonyms]
Exact Mass:	184.0008 (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:	C7H4O6
InChIKey:	PBAYDYUZOSNJGU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrans [C0000086]
ClassyFire subclass:	Pyranones and derivatives [C0000481]
ClassyFire direct parent:	Pyranones and derivatives [C0000481]
MoNA MS spectra:	View MS spectra
SMILES:	c1c(=O)cc(C(=O)O)oc1C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7431
HMDB ID:	HMDB0249899
KEGG ID:	C08476
EPA CompTox DB:	DTXCID60166419
Plant Metabolite Hub(Pmhub):	MS000015123

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