Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4937
Common Name:	13,17,21-Trimethyltritriacontane
Systematic Name:	13,17,21-Trimethyltritriacontane
RefMet Name:	13,17,21-Trimethyltritriacontane
Synonyms:	[PubChem Synonyms]
Exact Mass:	506.5791 (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:	C36H74
InChIKey:	VPNSAYIYZOPVGL-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
SMILES:	CCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	545973
LIPID MAPS ID:	LMFA11000236
EPA CompTox DB:	DTXCID20966371

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