Metabolomics Structure Database

 
MW REGNO: 2650
Common Name:15R-HETE
Systematic Name:15R-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid
RefMet Name:15R-HETE
Synonyms: [PubChem Synonyms]
Exact Mass:
320.2351 (neutral)    Calculate m/z:
Formula:C20H32O3
InChIKey:JSFATNQSLKRBCI-UDQWCNDOSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
SMILES:CCCCC[C@H](/C=C/C=CC/C=CC/C=CCCCC(=O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5283169
LIPID MAPS ID:LMFA03060030
CHEBI ID:63989
HMDB ID:HMDB0062294
KEGG ID:C04742
Plant Metabolite Hub(Pmhub):MS000008755

Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 14  
van der Waals Molecular volume: 367.73 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 5.47  
Molar Refractivity: 97.94  
Fraction sp3 Carbons: 0.55  
sp3 Carbons: 11  

Human Pathway links:

REACTOME 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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