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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:37 UTC
Update Date2017-12-07 02:44:20 UTC
HMDB IDHMDB0013962
Secondary Accession Numbers
  • HMDB13962
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
1-Isopropyl-1-N-methylpropylamino-(3,4-dimethoxyphenyl)acetonitrileMeSH
2-(3,4-Dimethoxyphenyl)-5-amino-2-isopropylvaleronitrile hydrochlorideMeSH
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 KeyWLOBUUJURNEQCL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentPhenylbutylamines
Alternative Parents
Substituents
  • Phenylbutylamine
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Phenylpropane
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Aralkylamine
  • Nitrile
  • Carbonitrile
  • Ether
  • Secondary aliphatic amine
  • Secondary amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

  Cell and elements:

Source:

Role

Biological role:

Industrial application:

  Pharmaceutical industry:

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 g/LALOGPS
logP3.18ALOGPS
logP2.96ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)10.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.28 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity85.06 m³·mol⁻¹ChemAxon
Polarizability34.06 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9260000000-fb2a8a58d074c62ca015View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0090000000-9e47d8c16d34365daa4fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0190000000-0d042fbd532e098eda08View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0v00-0950000000-58fff8b2f60d4f9f3360View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0910000000-5743fe577b05c091365cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0900000000-991717d07573881d2407View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-01ot-0090000000-2897763a114ddb39d24aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0090000000-0838f19b1501a753f666View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0090000000-978c3997fb64a74bd876View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0j6v-0790000000-78a3aed7c008b2d701fdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0uxr-0920000000-43775fc36f2ea5b4b135View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-1910000000-fa97a76832c799472534View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0uds-1900000000-6fe3e4cdef10f5f4f05cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0090000000-19358fa40738da4edaaaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0090000000-aa23edcedb7045a6d250View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0hi7-1790000000-b87e5fc9961f557043baView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-1920000000-80cf25e099ff99ccc5e7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-1910000000-f76de07b3c19c41b7677View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0uka-1900000000-b6b11ba7885764a4d6a4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-01ot-0090000000-a11aad23192e8843f90cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0090000000-fa208b0667479c76ba15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0234-0090000000-52ba91de3da3169dfa09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r6-2390000000-077c99b1be8d735ab99aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-5e3a6430e68a8b0b7317View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-cc16417b47098f420366View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k96-1190000000-d1a1b249aedbb1ba9be7View in MoNA
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry 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
METLIN IDNot Available
PubChem Compound93168
PDB IDNot Available
ChEBI ID1222127
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available