Back to Compounds

Showing Compound Indole-5,6-quinone (FDB024077)

Record Information
Version1.0
Creation date2011-09-21 00:39:31 UTC
Update date2025-11-19 02:45:37 UTC
Primary IDFDB024077
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIndole-5,6-quinone
DescriptionIndole-5,6-quinone belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Indole-5,6-quinone exists in all living organisms, ranging from bacteria to humans. Indole-5,6-quinone has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make indole-5,6-quinone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Indole-5,6-quinone.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1H-Indole-5,6-dioneHMDB
Indole-5,6 quinoneHMDB
1H-indole-5,6-dionehmdb
indole-5,6 quinonehmdb
Predicted Properties
PropertyValueSource
Water Solubility10.5 g/LALOGPS
logP0.09ALOGPS
logP0.65ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.15 m³·mol⁻¹ChemAxon
Polarizability13.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H5NO2
IUPAC name5,6-dihydro-1H-indole-5,6-dione
InChI IdentifierInChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H
InChI KeyIGGVVGHJSQSLFO-UHFFFAOYSA-N
Isomeric SMILESO=C1C=C2NC=CC2=CC1=O
Average Molecular Weight147.1308
Monoisotopic Molecular Weight147.032028409
Classification
Description Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassNot Available
Direct ParentIndoles and derivatives
Alternative Parents
Substituents
  • Indole or derivatives
  • Pyrrole
  • Vinylogous amide
  • Heteroaromatic compound
  • Ketone
  • Cyclic ketone
  • Azacycle
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIndole-5,6-quinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066v-6900000000-1dca4f608ca530016412Spectrum
Predicted GC-MSIndole-5,6-quinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-0cf3a823a731cd4e7a642017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0900000000-81eabafffbd73c3732d02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-a1268508f67a658cecf52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-efe9cb1e2b58b04208a12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-37f54dda461b2c0102c32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-0900000000-775f13193ba5fc2154eb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-9731758a758f9f924b402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-1900000000-8e368a3b1e151aabfbfa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fxx-9700000000-616921cda808497b0d2c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-7c00c3e5508255ca82482021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-a13b820d1ef5510928d72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-0900000000-e18791078884a5a972e82021-09-23View Spectrum
NMRNot Available
ChemSpider ID389600
ChEMBL IDNot Available
KEGG Compound IDC05579
Pubchem Compound ID440728
Pubchem Substance IDNot Available
ChEBI ID27406
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06779
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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 IDIndole-5,6-quinone
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Tyrosine MetabolismSMP00006 map00350
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference