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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:07:01 UTC
Update Date2021-09-26 22:51:15 UTC
HMDB IDHMDB0243900
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Hydroxyisoquinoline
Description1-Hydroxyisoquinoline, also known as 1(2H)-isoquinolinone or isoquinolin-1(2H)-one, belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Based on a literature review very few articles have been published on 1-Hydroxyisoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hydroxyisoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hydroxyisoquinoline 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
1(2H)-IsoquinolinoneChEBI
Isoquinolin-1(2H)-oneKegg
IsocarbostyrilHMDB
Chemical FormulaC9H7NO
Average Molecular Weight145.161
Monoisotopic Molecular Weight145.052763849
IUPAC Name1,2-dihydroisoquinolin-1-one
Traditional Nameisocarbostyril
CAS Registry NumberNot Available
SMILES
O=C1NC=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChI KeyVDBNYAPERZTOOF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassIsoquinolones and derivatives
Direct ParentIsoquinolones and derivatives
Alternative Parents
Substituents
  • Isoquinolone
  • Pyridinone
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 ID9864
KEGG Compound IDC06324
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10284
PDB IDNot Available
ChEBI ID18350
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 ]