Metabolomics Structure Database

 
MW REGNO: 2681
Common Name:8S-HpETE
Systematic Name:8S-hydoperoxy-5Z,9E,11Z,14Z-eicosatetraenoic acid
RefMet Name:8S-HpETE
Synonyms:8-HpETE [PubChem Synonyms]
Exact Mass:
336.2301 (neutral)    Calculate m/z:
Formula:C20H32O4
InChIKey:QQUFCXFFOZDXLA-VYOQERLCSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
SMILES:CCCCC/C=CC/C=CC=C[C@H](C/C=CCCCC(=O)O)OO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9548880
LIPID MAPS ID:LMFA03060073
CHEBI ID:34487
HMDB ID:HMDB0004699
KEGG ID:C14823
Chemspider ID:7827803
Plant Metabolite Hub(Pmhub):MS000018508

Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 15  
van der Waals Molecular volume: 376.52 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.76 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 6.14  
Molar Refractivity: 99.30  
Fraction sp3 Carbons: 0.55  
sp3 Carbons: 11  

Human Pathway links:

HMDB and KEGG 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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