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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:09:37 UTC
Update Date2021-09-26 23:18:21 UTC
HMDB IDHMDB0260292
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-propylpentanehydrazide
Description5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-propylpentanehydrazide, also known as 5-{2-hydroxy-1H,3ah,4H,6H,6ah-thieno[3,4-D]imidazol-6-yl}-N-propylpentanehydrazonate, belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Based on a literature review very few articles have been published on 5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-propylpentanehydrazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-n'-propylpentanehydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-propylpentanehydrazide 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
5-{2-hydroxy-1H,3ah,4H,6H,6ah-thieno[3,4-D]imidazol-6-yl}-N-propylpentanehydrazonateHMDB
Chemical FormulaC13H24N4O2S
Average Molecular Weight300.42
Monoisotopic Molecular Weight300.161997203
IUPAC Name5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}-N'-propylpentanehydrazide
Traditional Name5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}-N'-propylpentanehydrazide
CAS Registry NumberNot Available
SMILES
CCCNNC(=O)CCCCC1SCC2NC(=O)NC12
InChI Identifier
InChI=1S/C13H24N4O2S/c1-2-7-14-17-11(18)6-4-3-5-10-12-9(8-20-10)15-13(19)16-12/h9-10,12,14H,2-8H2,1H3,(H,17,18)(H2,15,16,19)
InChI KeyDJTWKXHAIYSCFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • 2-imidazoline
  • Thiolane
  • Isourea
  • Hydrazone
  • Thioether
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Dialkylthioether
  • Azacycle
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-propylpentanehydrazide GC-MS (Non-derivatized) - 70eV, Positivesplash10-057m-8960000000-d1a937d2f0a531d4fa142021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-propylpentanehydrazide 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76066878
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 ]