Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5277
Common Name:	Pentacosane
Systematic Name:	Pentacosane
Synonyms:	[PubChem Synonyms]
Exact Mass:	352.4069 (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:	C25H52
InChIKey:	YKNWIILGEFFOPE-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12406
LIPID MAPS ID:	LMFA11000582
CHEBI ID:	32938
HMDB ID:	HMDB0302476
MetaCyc ID:	CPD-7944
EPA CompTox DB:	DTXCID7043584
Plant Metabolite Hub(Pmhub):	MS000227555

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	22
van der Waals Molecular volume:	441.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	10.00
Molar Refractivity:	117.54
Fraction sp3 Carbons:	1.00
sp3 Carbons:	25

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