RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160993
RefMet name	Verlukast
Systematic name	3-[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3-(dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoic acid
Synonyms	PubChem Synonyms
Exact mass	514.115162 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C26H27ClN2O3S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70474 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3- 11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
InChIKey	AXUZQJFHDNNPFG-UXBLZVDNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(C)C(=O)CCSC(c1cccc(/C=C/c2ccc3ccc(cc3n2)Cl)c1)SCCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Haloquinolines
Sub Class	Haloquinolines
Distribution of Verlukast in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Verlukast
External Links
Pubchem CID	5281888
ChEBI ID	6619
KEGG ID	C11239
HMDB ID	HMDB0254776
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)