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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:11:55 UTC
Update Date2021-09-26 23:15:33 UTC
HMDB IDHMDB0258563
Secondary Accession NumbersNone
Metabolite Identification
Common NameSufotidine
DescriptionSufotidine belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review a significant number of articles have been published on Sufotidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sufotidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sufotidine 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
N-[5-(Methanesulphonylmethyl)-2-methyl-2,3-dihydro-1H-1,2,4-triazol-3-ylidene]-3-{3-[(piperidin-1-yl)methyl]phenoxy}propan-1-amineHMDB
Chemical FormulaC20H31N5O3S
Average Molecular Weight421.56
Monoisotopic Molecular Weight421.214761052
IUPAC Name3-(methanesulfonylmethyl)-1-methyl-N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)-1H-1,2,4-triazol-5-amine
Traditional Name5-(methanesulfonylmethyl)-2-methyl-N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}-1,2,4-triazol-3-amine
CAS Registry NumberNot Available
SMILES
CN1N=C(CS(C)(=O)=O)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1
InChI Identifier
InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)
InChI KeyJEYKZWRXDALMNG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassBenzylpiperidines
Direct ParentN-benzylpiperidines
Alternative Parents
Substituents
  • N-benzylpiperidine
  • Phenoxy compound
  • Benzylamine
  • Phenol ether
  • Phenylmethylamine
  • Alkyl aryl ether
  • Secondary aliphatic/aromatic amine
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Sulfone
  • Sulfonyl
  • 1,2,4-triazole
  • Tertiary amine
  • Tertiary aliphatic amine
  • Secondary amine
  • Azacycle
  • Ether
  • Amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sufotidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-4934000000-3df9f76e1f7eedd449642021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sufotidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID64802
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSufotidine
METLIN IDNot Available
PubChem Compound71763
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 ]