Metabolomics Structure Database

 
MW REGNO: 489
Common Name:6E-Hexadecenoic acid
Systematic Name:6E-Hexadecenoic acid
RefMet Name:7-Palmitoleic acid
Synonyms:6-Hexadecenoic acid, (6E)-; 6-Hexadecenoic acid, (E)-; trans-6-Hexadecenoic acid [PubChem Synonyms]
Exact Mass:
254.2246 (neutral)    Calculate m/z:
Formula:C16H30O2
InChIKey:NNNVXFKZMRGJPM-ZHACJKMWSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Unsaturated fatty acids [FA0103]
SMILES:CCCCCCCCC/C=C/CCCCC(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5282744
LIPID MAPS ID:LMFA01031082
CHEBI ID:165483
HMDB ID:HMDB0031053
Chemspider ID:4445871
Plant Metabolite Hub(Pmhub):MS000028934

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 13  
van der Waals Molecular volume: 297.66 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: 77.85  
Fraction sp3 Carbons: 0.81  
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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