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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:29 UTC
Update Date2020-02-26 21:39:15 UTC
HMDB IDHMDB0013926
Secondary Accession Numbers
  • HMDB13926
Metabolite Identification
Common NameDehydrogenated ticlopidine
DescriptionDehydrogenated ticlopidine belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on Dehydrogenated ticlopidine.
Structure
Data?1582753155
SynonymsNot Available
Chemical FormulaC14H12ClNS
Average Molecular Weight261.77
Monoisotopic Molecular Weight261.037897786
IUPAC Name5-[(2-chlorophenyl)methyl]-4H,5H-thieno[3,2-c]pyridine
Traditional Name5-[(2-chlorophenyl)methyl]-4H-thieno[3,2-c]pyridine
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC=C1CN1CC2=C(SC=C2)C=C1
InChI Identifier
InChI=1S/C14H12ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8H,9-10H2
InChI KeyBNJVHGHQYHAEDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienopyridines
Sub ClassNot Available
Direct ParentThienopyridines
Alternative Parents
Substituents
  • Thienopyridine
  • Benzylamine
  • Phenylmethylamine
  • Chlorobenzene
  • Halobenzene
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Thiophene
  • Heteroaromatic compound
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Enamine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP3.9ALOGPS
logP4.29ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity74.31 m³·mol⁻¹ChemAxon
Polarizability27.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.55330932474
DeepCCS[M-H]-152.19530932474
DeepCCS[M-2H]-185.2530932474
DeepCCS[M+Na]+160.64630932474
AllCCS[M+H]+156.032859911
AllCCS[M+H-H2O]+152.232859911
AllCCS[M+NH4]+159.532859911
AllCCS[M+Na]+160.532859911
AllCCS[M-H]-156.432859911
AllCCS[M+Na-2H]-155.832859911
AllCCS[M+HCOO]-155.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dehydrogenated ticlopidineClC1=CC=CC=C1CN1CC2=C(SC=C2)C=C13033.4Standard polar33892256
Dehydrogenated ticlopidineClC1=CC=CC=C1CN1CC2=C(SC=C2)C=C12171.4Standard non polar33892256
Dehydrogenated ticlopidineClC1=CC=CC=C1CN1CC2=C(SC=C2)C=C12261.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrogenated ticlopidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-2920000000-ac05b823b6d8b3f685272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrogenated ticlopidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrogenated ticlopidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 10V, Positive-QTOFsplash10-03di-0090000000-3d6053d8ec8aaeb6a5652016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 20V, Positive-QTOFsplash10-03di-0290000000-99c5b11bd98ece76ca822016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 40V, Positive-QTOFsplash10-0a70-2910000000-b6483fd909bc983792102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 10V, Negative-QTOFsplash10-03di-0090000000-e03de3ad60a9d05025242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 20V, Negative-QTOFsplash10-03di-0090000000-08593e00f04f9bbbf9ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 40V, Negative-QTOFsplash10-000t-9420000000-bd75b207df95afee3ac92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 10V, Positive-QTOFsplash10-03di-0190000000-c52e9060d905016208512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 20V, Positive-QTOFsplash10-03di-0690000000-69536dcf3008b0d9bddc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 40V, Positive-QTOFsplash10-01t9-1950000000-f1ef0115df8ba5282a7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 10V, Negative-QTOFsplash10-03di-0090000000-49c295d5900135264e742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 20V, Negative-QTOFsplash10-03di-0090000000-49c295d5900135264e742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrogenated ticlopidine 40V, Negative-QTOFsplash10-01q9-2970000000-a5b537c6fa4d1a0ecaaf2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not QuantifiedNot QuantifiedNot 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
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30776727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101724552
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available