Metabolomics Structure Database

 
MW REGNO: 49790
Common Name:Acetylenedicarboxylate
Systematic Name:but-2-ynedioic acid
RefMet Name:Acetylenedicarboxylate
Synonyms:but-2-ynedioic acid [PubChem Synonyms]
Exact Mass:
113.9953 (neutral)    Calculate m/z:
Formula:C4H2O4
InChIKey:YTIVTFGABIZHHX-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls
LIPID MAPS mainclass:Fatty acids
LIPID MAPS subclass:Dicarboxylic acids
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C(#CC(=O)O)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 102.36 Å3 molecule-1  
Toplogical Polar Sufrace Area: 74.60 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: -0.84  
Molar Refractivity: 23.05  
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

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