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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:01:37 UTC
Update Date2020-02-26 21:39:24 UTC
HMDB IDHMDB0014258
Secondary Accession Numbers
  • HMDB14258
Metabolite Identification
Common NameR-138727
DescriptionR-138727 is only found in individuals that have used or taken Prasugrel. R-138727 is a metabolite of Prasugrel. R-138727 belongs to the family of Phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
Structure
Data?1582753164
Synonyms
ValueSource
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetateGenerator
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulphanyl-1,2,5,6-tetrahydropyridin-3-yl}acetateGenerator
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulphanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acidGenerator
Chemical FormulaC18H20FNO3S
Average Molecular Weight349.42
Monoisotopic Molecular Weight349.114792406
IUPAC Name2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid
Traditional Name{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-5,6-dihydro-2H-pyridin-3-yl}acetic acid
CAS Registry Number204204-73-9
SMILES
OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F
InChI Identifier
InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,11,17,24H,5-10H2,(H,21,22)
InChI KeyHLJDDPUMYDOUGR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentFluorobenzenes
Alternative Parents
Substituents
  • Aralkylamine
  • Fluorobenzene
  • Aryl fluoride
  • Aryl halide
  • Hydropyridine
  • Alpha-aminoketone
  • Ketone
  • Amino acid or derivatives
  • Amino acid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Thioenol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Azacycle
  • Alkylthiol
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

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 Solubility0.064 g/LALOGPS
logP2.96ALOGPS
logP0.023ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.81ChemAxon
pKa (Strongest Basic)6.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.38 m³·mol⁻¹ChemAxon
Polarizability35.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-055f-9261000000-4a446c6f8e122651e368Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-2191000000-96b4239412e06a1b775bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-2119000000-54867299da0658863c3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9021000000-da5211d2ce2b36f56246Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9010000000-5b3a882190ec8b9be913Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0019000000-9d05d5758dea61b0f581Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-2169000000-f7f020a8130c860ce001Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9360000000-812df2fbcadd2081fe7aSpectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
FooDB 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 Compound121230782
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available