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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:08:52 UTC
Update Date2021-09-26 23:10:20 UTC
HMDB IDHMDB0255500
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone
Description5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(1h-indol-3-ylmethyl)-3-methyl-2-thioxo-4-imidazolidinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone 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
4-[(1H-indol-3-yl)Methyl]-1-methyl-2-sulphanyl-4,5-dihydro-1H-imidazol-5-oneHMDB
Chemical FormulaC13H13N3OS
Average Molecular Weight259.33
Monoisotopic Molecular Weight259.077933225
IUPAC Name5-[(1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
Traditional Name5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
CAS Registry NumberNot Available
SMILES
CN1C(=S)NC(CC2=CNC3=CC=CC=C23)C1=O
InChI Identifier
InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
InChI KeyTXUWMXQFNYDOEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Imidazolidinone
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Imidazolidine
  • Heteroaromatic compound
  • Thiourea
  • Organoheterocyclic compound
  • Azacycle
  • Carbonyl group
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-009x-7950000000-cc2aff166ef7562202472021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone 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 ID2106293
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643951
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 ]