Metabolomics Structure Database

 
MW REGNO: 443
Common Name:Isohydrosorbic acid
Systematic Name:2E-hexenoic acid
Synonyms:beta-propyl acrylic acid; C6:1n-4 [PubChem Synonyms]
Exact Mass:
114.0681 (neutral)    Calculate m/z:
Formula:C6H10O2
InChIKey:NIONDZDPPYHYKY-SNAWJCMRSA-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:CCC/C=C/C(=O)O
Studies:-

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External database links:

PubChem CID:5282707
LIPID MAPS ID:LMFA01030008
CHEBI ID:87721
HMDB ID:HMDB0010719
Chemspider ID:4445834
Plant Metabolite Hub(Pmhub):MS000029609

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 124.66 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 1.43  
Molar Refractivity: 31.68  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 3  

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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