Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1160
Common Name:	Tetracosapentaenoic acid (24:5n-3)
Systematic Name:	9Z,12Z,15Z,18Z,21Z-tetracosapentaenoic acid
Synonyms:	24:5 (n-3); C24:5n-3,6,9,12,15 [PubChem Synonyms]
Exact Mass:	358.2872 (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:	C24H38O2
InChIKey:	NPTIBOCVSPURCS-JLNKQSITSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
SMILES:	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52921801
LIPID MAPS ID:	LMFA01030821
CHEBI ID:	77360
HMDB ID:	HMDB0006323

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	17
van der Waals Molecular volume:	425.50 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	7.55
Molar Refractivity:	114.41
Fraction sp3 Carbons:	0.54
sp3 Carbons:	13

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