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
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Quinoline carboxylic acids
ClassyFire direct parent:	Quinoline carboxylic acids
Massbank 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
EPA CompTox DB:	DTXCID904152
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
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.