Metabolomics Structure Database

 
MW REGNO: 2264
Common Name:13S-HODE
Systematic Name:13S-hydroxy-9Z,11E-octadecadienoic acid
RefMet Name:13S-HODE
Synonyms:(9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid; 13-HODE [PubChem Synonyms]
Exact Mass:
296.2351 (neutral)    Calculate m/z:
Formula:C18H32O3
InChIKey:HNICUWMFWZBIFP-IRQZEAMPSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Octadecanoids [FA02]
LIPID MAPS subclass:Other Octadecanoids [FA0200]
SMILES:CCCCC[C@@H](/C=C/C=CCCCCCCCC(=O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6443013
LIPID MAPS ID:LMFA02000228
CHEBI ID:34154
HMDB ID:HMDB0004667
KEGG ID:C14762
Chemspider ID:4947055
Plant Metabolite Hub(Pmhub):MS000008747

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 14  
van der Waals Molecular volume: 338.41 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 5.14  
Molar Refractivity: 88.90  
Fraction sp3 Carbons: 0.72  
sp3 Carbons: 13  

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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