Metabolomics Structure Database

 
MW REGNO: 122891
Common Name:Alpha-Tocoquinone
Systematic Name:2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
RefMet Name:alpha-Tocoquinone
Synonyms: [PubChem Synonyms]
Exact Mass:
446.3760 (neutral)    Calculate m/z:
Formula:C29H50O3
InChIKey:LTVDFSLWFKLJDQ-IEOSBIPESA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Quinones and hydroquinones
LIPID MAPS subclass:Vitamin E
SMILES:CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(CCC1=C(C)C(=O)C(=C(C)C1=O)C)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:2734086
CHEMBL ID:CHEMBL1223852

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

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