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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:28:45 UTC
Update Date2021-09-26 23:10:42 UTC
HMDB IDHMDB0255672
Secondary Accession NumbersNone
Metabolite Identification
Common NameNizatidine sulfoxide
DescriptionNizatidine sulfoxide belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on Nizatidine sulfoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nizatidine sulfoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nizatidine sulfoxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
Nizatidine sulphoxideGenerator
Chemical FormulaC12H21N5O3S2
Average Molecular Weight347.45
Monoisotopic Molecular Weight347.108581904
IUPAC Namedimethyl({4-[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]-1,3-thiazol-2-yl}methyl)amine
Traditional Namedimethyl({4-[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]-1,3-thiazol-2-yl}methyl)amine
CAS Registry NumberNot Available
SMILES
CNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O
InChI Identifier
InChI=1S/C12H21N5O3S2/c1-13-11(6-17(18)19)14-4-5-22(20)9-10-8-21-12(15-10)7-16(2)3/h6,8,13-14H,4-5,7,9H2,1-3H3
InChI KeyTZKMWRJRDCJAFI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
  • Aralkylamine
  • Heteroaromatic compound
  • C-nitro compound
  • Sulfoxide
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organic nitro compound
  • Organic oxoazanium
  • Azacycle
  • Sulfinyl compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organic zwitterion
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organic salt
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
PropertyValueSource
logP-0.01ALOGPS
logP-0.68ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)5.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.4 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity97.32 m³·mol⁻¹ChemAxon
Polarizability36.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+169.68730932474
DeepCCS[M-H]-166.24430932474
DeepCCS[M-2H]-201.82130932474
DeepCCS[M+Na]+178.11230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nizatidine sulfoxideCNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O3998.8Standard polar33892256
Nizatidine sulfoxideCNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O2384.3Standard non polar33892256
Nizatidine sulfoxideCNC(NCCS(=O)CC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O3007.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nizatidine sulfoxide,1TMS,isomer #1CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS13096.0Semi standard non polar33892256
Nizatidine sulfoxide,1TMS,isomer #1CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS13164.8Standard non polar33892256
Nizatidine sulfoxide,1TMS,isomer #1CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C)=CS14092.6Standard polar33892256
Nizatidine sulfoxide,1TMS,isomer #2CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C3048.1Semi standard non polar33892256
Nizatidine sulfoxide,1TMS,isomer #2CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C3115.6Standard non polar33892256
Nizatidine sulfoxide,1TMS,isomer #2CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C4173.4Standard polar33892256
Nizatidine sulfoxide,2TMS,isomer #1CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS12980.0Semi standard non polar33892256
Nizatidine sulfoxide,2TMS,isomer #1CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS13253.3Standard non polar33892256
Nizatidine sulfoxide,2TMS,isomer #1CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C)[Si](C)(C)C)=CS13584.8Standard polar33892256
Nizatidine sulfoxide,1TBDMS,isomer #1CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS13285.3Semi standard non polar33892256
Nizatidine sulfoxide,1TBDMS,isomer #1CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS13427.2Standard non polar33892256
Nizatidine sulfoxide,1TBDMS,isomer #1CN(C)CC1=NC(CS(=O)CCNC(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)=CS14068.4Standard polar33892256
Nizatidine sulfoxide,1TBDMS,isomer #2CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C3248.7Semi standard non polar33892256
Nizatidine sulfoxide,1TBDMS,isomer #2CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C3350.3Standard non polar33892256
Nizatidine sulfoxide,1TBDMS,isomer #2CNC(=C[N+](=O)[O-])N(CCS(=O)CC1=CSC(CN(C)C)=N1)[Si](C)(C)C(C)(C)C4114.6Standard polar33892256
Nizatidine sulfoxide,2TBDMS,isomer #1CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS13397.4Semi standard non polar33892256
Nizatidine sulfoxide,2TBDMS,isomer #1CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS13635.9Standard non polar33892256
Nizatidine sulfoxide,2TBDMS,isomer #1CN(C)CC1=NC(CS(=O)CCN(C(=C[N+](=O)[O-])N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CS13627.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nizatidine sulfoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2911000000-88e665209f8a4b3bbc802021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nizatidine sulfoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID32675205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77589293
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]