Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38548
Common Name:	2,5-Furandicarboxylic acid
Systematic Name:	furan-2,5-dicarboxylic acid
RefMet Name:	2,5-Furandicarboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	156.0059 (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:	C6H4O5
InChIKey:	CHTHALBTIRVDBM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Furans [C0000076]
ClassyFire subclass:	Furoic acid and derivatives [C0004758]
ClassyFire direct parent:	Furoic acids [C0001448]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(C(=O)O)oc1C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	76720
CHEBI ID:	84212
HMDB ID:	HMDB0004812
Chemspider ID:	69178
METLIN ID:	7076
NP-MRD ID(NMR):	NP0000965
EPA CompTox DB:	DTXCID4038500
Plant Metabolite Hub(Pmhub):	MS000027918

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	122.49 Å3 molecule-1
Toplogical Polar Sufrace Area:	87.74 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	0.68
Molar Refractivity:	32.63
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