Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67769
Common Name:	IMAZAQUIN
Systematic Name:	2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)quinoline-3-carboxylic acid
Synonyms:	Scepter Herbicide; Caswell No. 003C; Imazaquin [BSI:ISO]; Imazaquine [ISO-French] [PubChem Synonyms]
Exact Mass:	311.1270 (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:	C17H17N3O3
InChIKey:	CABMTIJINOIHOD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Quinoline carboxylic acids [C0002552]
ClassyFire direct parent:	Quinoline carboxylic acids [C0002552]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)C1(C)C(=O)NC(=N1)c1c(cc2ccccc2n1)C(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54739
KEGG ID:	C05076
Plant Metabolite Hub(Pmhub):	MS000002208

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