Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5284
Common Name:	Tricosane
Systematic Name:	Tricosane
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.3756 (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:	C23H48
InChIKey:	FIGVVZUWCLSUEI-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12534
LIPID MAPS ID:	LMFA11000589
CHEBI ID:	32934
HMDB ID:	HMDB0061866
KEGG ID:	C17433
MetaCyc ID:	CPD-7947
EPA CompTox DB:	DTXCID5027697
Plant Metabolite Hub(Pmhub):	MS000025797

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	406.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	9.22
Molar Refractivity:	108.31
Fraction sp3 Carbons:	1.00
sp3 Carbons:	23

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