Metabolomics Structure Database

 
MW REGNO: 45
Common Name:Lignoceric acid
Systematic Name:tetracosanoic acid
RefMet Name:Lignoceric acid
Synonyms:C24:0 [PubChem Synonyms]
Exact Mass:
368.3654 (neutral)    Calculate m/z:
Formula:C24H48O2
InChIKey:QZZGJDVWLFXDLK-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Straight chain fatty acids [FA0101]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:11197
LIPID MAPS ID:LMFA01010024
CHEBI ID:28866
HMDB ID:HMDB0002003
KEGG ID:C08320
Chemspider ID:10724
METLIN ID:6427
MetaCyc ID:TETRACOSANOATE
NP-MRD ID(NMR):NP0000041
Plant Metabolite Hub(Pmhub):MS000004385

Calculated physicochemical properties (?):

Heavy Atoms: 26  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 22  
van der Waals Molecular volume: 438.70 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 8.67  
Molar Refractivity: 114.88  
Fraction sp3 Carbons: 0.96  
sp3 Carbons: 23  

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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