Metabolomics Structure Database

 
MW REGNO: 617
Common Name:Crotonic acid
Systematic Name:2E-butenoic acid
RefMet Name:Crotonic acid
Synonyms:trans-2-butenoic acid; C4:1n-2 [PubChem Synonyms]
Exact Mass:
86.0368 (neutral)    Calculate m/z:
Formula:C4H6O2
InChIKey:LDHQCZJRKDOVOX-NSCUHMNNSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Unsaturated fatty acids [FA0103]
Massbank MS spectra:View MS spectra
SMILES:C/C=C/C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:637090
LIPID MAPS ID:LMFA01030195
CHEBI ID:41131
HMDB ID:HMDB0010720
KEGG ID:C01771
Chemspider ID:552744
Plant Metabolite Hub(Pmhub):MS000002117

Calculated physicochemical properties (?):

Heavy Atoms: 6  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 90.06 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 0.65  
Molar Refractivity: 22.45  
Fraction sp3 Carbons: 0.25  
sp3 Carbons: 1  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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