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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:52:12 UTC
Update Date2017-10-23 19:15:53 UTC
HMDB IDHMDB0061168
Secondary Accession Numbers
  • HMDB61168
Metabolite Identification
Common NameN2-Monodes-methylnizatidine
DescriptionN2-Monodes-methylnizatidine is a metabolite of nizatidine. Nizatidine is a histamine H2-receptor antagonist that inhibits stomach acid production, and commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD). It was developed by Eli Lilly and is marketed under the brand names Tazac and Axid. (Wikipedia)
Structure
Thumb
Synonyms
ValueSource
N-2-MDMNMeSH
N-2-MonodesmethylnizatidineMeSH
N-DesmethylnizatidineMeSH
Chemical FormulaC11H19N5O2S2
Average Molecular Weight317.431
Monoisotopic Molecular Weight317.098016257
IUPAC Name[(E)-1-(methylamino)-2-nitroethenyl]({2-[({2-[(methylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl})amine
Traditional Name[(E)-1-(methylamino)-2-nitroethenyl]({2-[({2-[(methylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl})amine
CAS Registry NumberNot Available
SMILES
CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1
InChI Identifier
InChI=1S/C11H19N5O2S2/c1-12-5-11-15-9(8-20-11)7-19-4-3-14-10(13-2)6-16(17)18/h6,8,12-14H,3-5,7H2,1-2H3/b10-6+
InChI KeyQDLSRAPBCBFIQC-UXBLZVDNSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassAzoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
  • Aralkylamine
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Secondary aliphatic amine
  • Organic oxoazanium
  • Secondary amine
  • Thioether
  • Sulfenyl compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Dialkylthioether
  • Azacycle
  • Organic oxygen compound
  • Organic zwitterion
  • Amine
  • Organonitrogen compound
  • Organosulfur compound
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

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 Solubility0.03 g/LALOGPS
logP-0.26ALOGPS
logP0.38ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)7.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.8 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity91.55 m³·mol⁻¹ChemAxon
Polarizability33.91 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, Positivesplash10-0006-3930000000-f3c3448c731670756b2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9824000000-91d8ddab6bf5745f660dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3910000000-b261e7253be3cfc8ea30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-1ec3a11479ce835ef424View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-1921000000-9fd510ae82b6ef0b4f81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-1900000000-893230bdc032bd4bf545View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9500000000-d007e3fcc38a813bcbe6View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00959
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite 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 Compound13121939
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available