Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5280
Common Name:	Lignocerane
Systematic Name:	Tetracosane
RefMet Name:	Lignocerane
Synonyms:	[PubChem Synonyms]
Exact Mass:	338.3913 (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:	C24H50
InChIKey:	POOSGDOYLQNASK-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12592
LIPID MAPS ID:	LMFA11000585
CHEBI ID:	32936
HMDB ID:	HMDB0034282
Chemspider ID:	12072
MetaCyc ID:	CPD-9764
Plant Metabolite Hub(Pmhub):	MS000044100

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	21
van der Waals Molecular volume:	423.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	9.61
Molar Refractivity:	112.92
Fraction sp3 Carbons:	1.00
sp3 Carbons:	24

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