Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37971
Common Name:	Ubiquinone-1
Systematic Name:	2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
RefMet Name:	Ubiquinone-1
Synonyms:	[PubChem Synonyms]
Exact Mass:	250.1205 (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:	C14H18O4
InChIKey:	SOECUQMRSRVZQQ-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=CCC1=C(C)C(=O)C(=C(C1=O)OC)OC)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	4462
CHEBI ID:	16389
HMDB ID:	HMDB0002012
KEGG ID:	C00399
Chemspider ID:	4307
METLIN ID:	6435
MetaCyc ID:	CPD0-1118
Plant Metabolite Hub(Pmhub):	MS000000326

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