Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28477
Common Name:	Phytane
Systematic Name:	2,6,10,14-tetramethyl-hexadecane
RefMet Name:	Phytane
Synonyms:	[PubChem Synonyms]
Exact Mass:	282.3287 (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:	C20H42
InChIKey:	GGYKPYDKXLHNTI-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Acyclic diterpenoids [LMPR010401]
SMILES:	CCC(C)CCCC(C)CCCC(C)CCCC(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12523
LIPID MAPS ID:	LMPR0104010019
CHEBI ID:	48937
Plant Metabolite Hub(Pmhub):	MS000214980

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