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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:49 UTC
Update Date2020-02-26 21:39:20 UTC
HMDB IDHMDB0014009
Secondary Accession Numbers
  • HMDB14009
Metabolite Identification
Common NameLansoprazole sulfone
DescriptionLansoprazole sulfone is only found in individuals that have used or taken Lansoprazole. Lansoprazole sulfone is a metabolite of Lansoprazole. Lansoprazole sulfone belongs to the family of Sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
Structure
Data?1582753160
Synonyms
ValueSource
Lansoprazole sulphoneGenerator
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulphonyl}-1H-1,3-benzodiazoleHMDB
Lansoprazole sulfoneMeSH
Chemical FormulaC16H14F3N3O3S
Average Molecular Weight385.361
Monoisotopic Molecular Weight385.070796634
IUPAC Name2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole
Traditional Name2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole
CAS Registry NumberNot Available
SMILES
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
InChI KeyTVMJMCGRSSSSDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassSulfinylbenzimidazoles
Direct ParentSulfinylbenzimidazoles
Alternative Parents
Substituents
  • Sulfinylbenzimidazole
  • Alkyl aryl ether
  • Methylpyridine
  • Pyridine
  • Benzenoid
  • Azole
  • Imidazole
  • Sulfone
  • Sulfonyl
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Alkyl halide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl fluoride
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
Predicted Chromatographic Properties
Spectra
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 ID8560827
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10385385
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