Record Information
Version1.0
Creation date2010-04-08 22:10:43 UTC
Update date2019-11-26 03:08:27 UTC
Primary IDFDB013463
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility119 g/LALOGPS
logP-0.56ALOGPS
logP-1.1ChemAxon
logS-0.15ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.46 m³·mol⁻¹ChemAxon
Polarizability15.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H9NO3
IUPAC name5-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione
InChI IdentifierInChI=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
Isomeric SMILESOC1CC2C(C=C1)C(=O)NC2=O
Average Molecular Weight167.162
Monoisotopic Molecular Weight167.058243159
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00g0-5900000000-40f039d75210363130a6Spectrum
Predicted GC-MS3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-6910000000-e6c740df305527725d99Spectrum
Predicted GC-MS3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0900000000-162cfd7443f05218fb272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-1900000000-333dfbbe6b2e10f4a2f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9400000000-580a593c1152cc5753af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-1aca7af3b184936c0d862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-2900000000-f208b8f4fbb061f55bf22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-b2b7d811faa3d8b3749f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0900000000-1096f24c2ecaa5e49fd82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-8a6c108282d18377d6d42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-9300000000-ec714d1df0faa8f6ad292021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-1336866b7de76e43839f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-6900000000-58d6bd4a5026fdd033802021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-8b8b46d6fc271364879c2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34887
CRC / DFC (Dictionary of Food Compounds) IDJCO82-Y:JCO82-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference