Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39006
Common Name:	Ubiquinone-2
Systematic Name:	2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
RefMet Name:	Coenzyme Q2
Synonyms:	[PubChem Synonyms]
Exact Mass:	318.1831 (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:	C19H26O4
InChIKey:	SQQWBSBBCSFQGC-JLHYYAGUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
Massbank MS spectra:	View MS spectra
SMILES:	CC(=CCC/C(=C/CC1=C(C)C(=O)C(=C(C1=O)OC)OC)/C)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5280346
CHEBI ID:	46372
HMDB ID:	HMDB0006709
KEGG ID:	C00399
Chemspider ID:	4444053
MetaCyc ID:	UBIQUINONE-2
Plant Metabolite Hub(Pmhub):	MS000000327

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.