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Record Information
Version3.6
Creation Date2012-09-06 15:00:37 UTC
Update Date2016-02-11 01:27:48 UTC
HMDB IDHMDB13962
Secondary Accession NumbersNone
Metabolite Identification
Common NameVerapamil metabolite D-617
DescriptionVerapamil metabolite D-617 is only found in individuals that have used or taken Verapamil. D-617 is a metabolite of Verapamil. D-617 belongs to the family of Phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
Structure
Thumb
Synonyms
ValueSource
2-(3,4-Dimethoxyphenyl)-5-amino-2-isopropylvaleronitrileChEBI
3,4-Dimethoxy-alpha-(3-(methylamino)propyl)-alpha-(1-methylethyl)benzeneacetonitrileChEBI
3-(3,4-Dimethoxyphenyl)-2-methyl-6-methylaminohexane-3-carbonitrileChEBI
3,4-Dimethoxy-a-(3-(methylamino)propyl)-a-(1-methylethyl)benzeneacetonitrileGenerator
3,4-Dimethoxy-α-(3-(methylamino)propyl)-α-(1-methylethyl)benzeneacetonitrileGenerator
Chemical FormulaC17H26N2O2
Average Molecular Weight290.4005
Monoisotopic Molecular Weight290.199428086
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile
Traditional Name2-(3,4-dimethoxyphenyl)-2-isopropyl-5-(methylamino)pentanenitrile
CAS Registry NumberNot Available
SMILES
CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1
InChI Identifier
InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
InChI KeyInChIKey=WLOBUUJURNEQCL-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
Application
  • Pharmaceutical, waste
Cellular locations
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.025 mg/mLALOGPS
logP3.18ALOGPS
logP2.96ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)10.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.28 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity85.06 m3·mol-1ChemAxon
Polarizability34.06 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00131
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID84112
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13962
Metagene LinkHMDB13962
METLIN IDNot Available
PubChem Compound93168
PDB IDNot Available
ChEBI ID1222127
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available