Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70404
Common Name:	Geranylbenzoquinone
Systematic Name:	2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4-benzoquinone
RefMet Name:	Geranylbenzoquinone
Synonyms:	AC1NQYZS; C10351; SureCN4740027; CHEMBL460650 [PubChem Synonyms]
Exact Mass:	244.1463 (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:	C16H20O2
InChIKey:	GAJSCEURGWVNBZ-NTUHNPAUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=CCC/C(=C/CC1=CC(=O)C=CC1=O)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281739
KEGG ID:	C10351
Plant Metabolite Hub(Pmhub):	MS000021575

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