Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52057
Common Name:	Glafenine
Systematic Name:	2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
RefMet Name:	Glafenine
Synonyms:	2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate; 4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride; 4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline; Glafenin; Glafenine; Glaphenin; Glaphenine; Glicafan; Glifan; Glifanan; Glycerylaminophenaquine [PubChem Synonyms]
Exact Mass:	372.0877 (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:	C19H17ClN2O4
InChIKey:	GWOFUCIGLDBNKM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Aminoquinolines and derivatives [C0000053]
ClassyFire direct parent:	4-aminoquinolines [C0004537]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)C(=O)OCC(CO)O)Nc1ccnc2cc(ccc12)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3474
CHEBI ID:	31653
HMDB ID:	HMDB0252734
EPA CompTox DB:	DTXCID1028102
Plant Metabolite Hub(Pmhub):	MS000001608

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