Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70474
Common Name:	VERLUKAST
Systematic Name:	3-[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3-(dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoic acid
RefMet Name:	Verlukast
Synonyms:	MK 571; MK-571; MK 0571; L-660711; L 660711 [PubChem Synonyms]
Exact Mass:	514.1152 (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:	C26H27ClN2O3S2
InChIKey:	AXUZQJFHDNNPFG-UXBLZVDNSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Haloquinolines [C0004403]
ClassyFire direct parent:	Chloroquinolines [C0004008]
SMILES:	CN(C)C(=O)CCSC(c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281888
CHEBI ID:	6619
HMDB ID:	HMDB0254776
KEGG ID:	C11239
Plant Metabolite Hub(Pmhub):	MS000022184

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