Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42496
Common Name:	2,6-di-tert-butylbenzoquinone
Systematic Name:	2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione
RefMet Name:	2,6-Di-tert-butylbenzoquinone
Synonyms:	[PubChem Synonyms]
Exact Mass:	220.1463 (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:	C14H20O2
InChIKey:	RDQSIADLBQFVMY-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C10 isoprenoids
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12867
CHEBI ID:	89187
HMDB ID:	HMDB0013817
Chemspider ID:	12336
Plant Metabolite Hub(Pmhub):	MS000000505

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