Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4710
Common Name:	Nonacosane
Systematic Name:	nonacosane
RefMet Name:	Nonacosane
Synonyms:	n-nonacosane [PubChem Synonyms]
Exact Mass:	408.4695 (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:	C29H60
InChIKey:	IGGUPRCHHJZPBS-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12409
LIPID MAPS ID:	LMFA11000005
CHEBI ID:	7613
HMDB ID:	HMDB0034288
KEGG ID:	C08384
Chemspider ID:	11903
MetaCyc ID:	CPD-7940
EPA CompTox DB:	DTXCID8043602
Plant Metabolite Hub(Pmhub):	MS000019870

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