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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:28 UTC
Update Date2017-12-07 02:44:13 UTC
HMDB IDHMDB0013924
Secondary Accession Numbers
  • HMDB13924
Metabolite Identification
Common NameThienodihydropyridinium
DescriptionThienodihydropyridinium is only found in individuals that have used or taken Ticlopidine. Thienodihydropyridinium is a metabolite of Ticlopidine. Thienodihydropyridinium belongs to the family of Thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H13ClNS
Average Molecular Weight262.778
Monoisotopic Molecular Weight262.045722818
IUPAC Name5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium
Traditional Name5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2
InChI Identifier
InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1
InChI KeyRLTCLQFOWWSHJX-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Disposition

Biological location:

  Cell and elements:

  Biofluid and excreta:

  Organ and components:

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 Solubility0.00089 g/LALOGPS
logP0.44ALOGPS
logP0.69ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity85.43 m³·mol⁻¹ChemAxon
Polarizability27.49 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0adi-3940000000-b10cb2e76fa49121e6c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-5c581ccefc9ee21279c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-9919fd60ed63ad366baaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-9400000000-12ecdcf7ed3f2cd51756View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-b6562ad3fdbe504c02c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2090000000-a5f74fe40971546376f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9100000000-06835534ea23e6f57efdView 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
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71314787
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available