Metabolomics Structure Database

 
MW REGNO: 2685
Common Name:14,15-DiHETE
Systematic Name:(+/-)-14,15-dihydroxy-5Z,8Z,11Z,17Z-eicosatetraenoic acid
RefMet Name:14,15-DiHETE
Synonyms: [PubChem Synonyms]
Exact Mass:
336.2301 (neutral)    Calculate m/z:
Formula:C20H32O4
InChIKey:BLWCDFIELVFRJY-QXBXTPPVSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
SMILES:CC/C=CCC(C(C/C=CC/C=CC/C=CCCCC(=O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:16061119
LIPID MAPS ID:LMFA03060077
CHEBI ID:88459
HMDB ID:HMDB0010204
Chemspider ID:17220802
Plant Metabolite Hub(Pmhub):MS000236288

Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 14  
van der Waals Molecular volume: 376.52 Å3 molecule-1  
Toplogical Polar Sufrace Area: 77.76 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 4.73  
Molar Refractivity: 99.84  
Fraction sp3 Carbons: 0.55  
sp3 Carbons: 11  

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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