Metabolomics Structure Database

 
MW REGNO: 1970
Common Name:Adipic acid
Systematic Name:Hexanedioic acid
RefMet Name:Adipic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
146.0579 (neutral)    Calculate m/z:
Formula:C6H10O4
InChIKey:WNLRTRBMVRJNCN-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Dicarboxylic acids [FA0117]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C(CCC(=O)O)CC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:196
LIPID MAPS ID:LMFA01170048
CHEBI ID:30832
HMDB ID:HMDB0000448
KEGG ID:C06104
Chemspider ID:191
METLIN ID:115
BMRB ID:bmse000424
MetaCyc ID:ADIPATE
NP-MRD ID(NMR):NP0000764
Plant Metabolite Hub(Pmhub):MS000000529

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 142.24 Å3 molecule-1  
Toplogical Polar Sufrace Area: 74.60 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 0.72  
Molar Refractivity: 33.74  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 4  

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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