Metabolomics Structure Database

 
MW REGNO: 471
Common Name:10-hendecenoic acid
Systematic Name:10-undecenoic acid
RefMet Name:10-Hendecenoic acid
Synonyms:10-undecylenic acid; C11:1n-1 [PubChem Synonyms]
Exact Mass:
184.1463 (neutral)    Calculate m/z:
Formula:C11H20O2
InChIKey:FRPZMMHWLSIFAZ-UHFFFAOYSA-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=CCCCCCCCCC(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5634
LIPID MAPS ID:LMFA01030036
CHEBI ID:35045
HMDB ID:HMDB0033724
KEGG ID:C13910
Chemspider ID:10771160
Plant Metabolite Hub(Pmhub):MS000009794

Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 9  
van der Waals Molecular volume: 211.16 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 3.38  
Molar Refractivity: 54.77  
Fraction sp3 Carbons: 0.73  
sp3 Carbons: 8  

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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