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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:32:04 UTC
Update Date2021-09-26 23:01:59 UTC
HMDB IDHMDB0250504
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one
Description3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review a small amount of articles have been published on 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(1,2,5,6-tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one 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
SynonymsNot Available
Chemical FormulaC12H13N3O
Average Molecular Weight215.256
Monoisotopic Molecular Weight215.105862051
IUPAC Name3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H,5H-pyrrolo[3,2-b]pyridin-5-one
Traditional Name3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H-pyrrolo[3,2-b]pyridin-5-one
CAS Registry NumberNot Available
SMILES
O=C1NC2=C(NC=C2C2=CCNCC2)C=C1
InChI Identifier
InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16)
InChI KeyPJYVGMRFPFNZCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyridines
Sub ClassNot Available
Direct ParentPyrrolopyridines
Alternative Parents
Substituents
  • Pyrrolopyridine
  • Hydroxypyridine
  • Hydropyridine
  • Pyridine
  • Substituted pyrrole
  • Pyrrole
  • Heteroaromatic compound
  • Secondary aliphatic amine
  • Azacycle
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • 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
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 ID110524
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124007
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 ]