Metabolomics Structure Database

 
MW REGNO: 38160
Common Name:Sumiki's acid
Systematic Name:5-(hydroxymethyl)furan-2-carboxylic acid
RefMet Name:Sumiki's acid
Synonyms: [PubChem Synonyms]
Exact Mass:
142.0266 (neutral)    Calculate m/z:
Formula:C6H6O4
InChIKey:PCSKKIUURRTAEM-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)oc1CO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:80642
CHEBI ID:89118
HMDB ID:HMDB0002432
Chemspider ID:72827
METLIN ID:6680
NP-MRD ID(NMR):NP0000053
Plant Metabolite Hub(Pmhub):MS000027916
PhytoHub ID:PHUB001892

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 116.34 Å3 molecule-1  
Toplogical Polar Sufrace Area: 70.67 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 0.47  
Molar Refractivity: 31.59  
Fraction sp3 Carbons: 0.17  
sp3 Carbons: 1  

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

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