Metabolomics Structure Database

 
MW REGNO: 3059
Common Name:DPA
Systematic Name:7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid
RefMet Name:DPA
Synonyms:Clupanodonic acid; C22:5n-3,6,9,12,15 [PubChem Synonyms]
Exact Mass:
330.2559 (neutral)    Calculate m/z:
Formula:C22H34O2
InChIKey:YUFFSWGQGVEMMI-JLNKQSITSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Docosanoids [FA04]
Massbank MS spectra:View MS spectra
SMILES:CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5497182
LIPID MAPS ID:LMFA04000044
CHEBI ID:53488
HMDB ID:HMDB0006528
KEGG ID:C16513
Chemspider ID:4593750
METLIN ID:194
Plant Metabolite Hub(Pmhub):MS000009769

Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 15  
van der Waals Molecular volume: 390.90 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 6.77  
Molar Refractivity: 105.18  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 11  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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