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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:05 UTC
Update Date2022-03-07 02:54:16 UTC
HMDB IDHMDB0034887
Secondary Accession Numbers
  • HMDB34887
Metabolite Identification
Common Name3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione
Description3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione has been detected, but not quantified in, milk and milk products. This could make 3alpha,4,5,7alpha-tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione.
Structure
Data?1563862630
Synonyms
ValueSource
3a,4,5,7a-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dioneGenerator
3Α,4,5,7α-tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dioneGenerator
1,2,3,4-tetrahydro-4-HydroxyphthalimideHMDB
Chemical FormulaC8H9NO3
Average Molecular Weight167.162
Monoisotopic Molecular Weight167.058243159
IUPAC Name5-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione
Traditional Name5-hydroxy-3a,4,5,7a-tetrahydro-2H-isoindole-1,3-dione
CAS Registry NumberNot Available
SMILES
OC1CC2C(C=C1)C(=O)NC2=O
InChI Identifier
InChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12)
InChI KeyGNUDNAYOODXBQP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentIsoindolones
Alternative Parents
Substituents
  • Isoindolone
  • Isoindole
  • 2-pyrrolidone
  • Pyrrolidone
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Pyrrolidine
  • Lactam
  • Secondary alcohol
  • Carboxylic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013463
KNApSAcK IDNot Available
Chemspider ID35013792
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130791563
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .