Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5414
Common Name:	Nonacosan-10-one
Systematic Name:	nonacosan-10-one
RefMet Name:	Nonacosan-10-one
Synonyms:	Ginnone; Nonacosan-10-one [PubChem Synonyms]
Exact Mass:	422.4488 (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:	C29H58O
InChIKey:	ZPVRGRJHOPAZOE-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Oxygenated hydrocarbons [FA12]
SMILES:	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441490
LIPID MAPS ID:	LMFA12000008
CHEBI ID:	7612
HMDB ID:	HMDB0033719
KEGG ID:	C08386
Chemspider ID:	390213
EPA CompTox DB:	DTXCID40282681
Plant Metabolite Hub(Pmhub):	MS000019872

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	26
van der Waals Molecular volume:	516.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	10.74
Molar Refractivity:	136.40
Fraction sp3 Carbons:	0.97
sp3 Carbons:	28

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