Metabolomics Structure Database

 
MW REGNO: 970
Common Name:Ximenynic acid
Systematic Name:11E-octadecen-9-ynoic acid
RefMet Name:Ximenynic acid
Synonyms:Acetylenic acids; 11-Octadecen-9-ynoic acid, (E)-; Santalbic acid; trans-11-Octadecen-9-ynoic acid; Ximeninic acid; Agonandoic acid [PubChem Synonyms]
Exact Mass:
278.2246 (neutral)    Calculate m/z:
Formula:C18H30O2
InChIKey:VENIIVIRETXKSV-BQYQJAHWSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Unsaturated fatty acids [FA0103]
SMILES:CCCCCC/C=C/C#CCCCCCCCC(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5312688
LIPID MAPS ID:LMFA01030560
CHEBI ID:165495

Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 12  
van der Waals Molecular volume: 326.98 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 5.33  
Molar Refractivity: 85.63  
Fraction sp3 Carbons: 0.72  
sp3 Carbons: 13  

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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