Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3078
Common Name:	Docosapentaenoic acid (22n-6)
Systematic Name:	4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid
RefMet Name:	Docosapentaenoic acid (22n-6)
Synonyms:	C22:5n-6,9,12,15,18 [PubChem Synonyms]
Exact Mass:	330.2559 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C22H34O2
InChIKey:	AVKOENOBFIYBSA-WMPRHZDHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
SMILES:	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6441454
LIPID MAPS ID:	LMFA04000064
CHEBI ID:	65136
HMDB ID:	HMDB0001976
Chemspider ID:	4945614
METLIN ID:	6412
Plant Metabolite Hub(Pmhub):	MS000004325

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