RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0036758
RefMet name	Gallopamil
Systematic name	5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
Synonyms	PubChem Synonyms
Exact mass	484.293722 (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	C28H40N2O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67412 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11, 16-18,20H,9,12-15H2,1-8H3
InChIKey	XQLWNAFCTODIRK-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1cc(c(c(c1)OC)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Phenylbutylamines
Distribution of Gallopamil in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Gallopamil
External Links
Pubchem CID	1234
ChEBI ID	34772
KEGG ID	C13764
HMDB ID	HMDB0252599
EPA CompTox	DTXCID3025172
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)