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
ClassyFire class:	Pyrans
ClassyFire subclass:	Pyranones and derivatives
ClassyFire direct parent:	Pyranones and derivatives
Massbank 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
CHEBI ID:	3586
HMDB ID:	HMDB0249899
KEGG ID:	C08476
EPA CompTox DB:	DTXCID60166419
Plant Metabolite Hub(Pmhub):	MS000015123

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	145.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	104.81 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	0.94
Molar Refractivity:	39.00
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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.