Showing metabocard for Leukoaminochrome (BMDB0095988)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:22 UTC
Update Date2020-04-22 18:55:21 UTC
BMDB IDBMDB0095988
Secondary Accession Numbers
  • BMDB95988
Metabolite Identification
Common NameLeukoaminochrome
DescriptionLeukoaminochrome, also known as 5,6-indolinediol or indoline-5,6-diol, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Based on a literature review very few articles have been published on Leukoaminochrome.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3-Dihydro-5,6-dihydroxyindoleChEBI
2-Descarboxy-cyclo-dopaChEBI
5,6-Dihydroxy-2,3-dihydroindoleChEBI
5,6-DihydroxyindolineChEBI
5,6-IndolinediolChEBI
56DHInnChEBI
Indoline-5,6-diolChEBI
LeucoaminochromeHMDB
Chemical FormulaC8H9NO2
Average Molecular Weight151.1626
Monoisotopic Molecular Weight151.063328537
IUPAC Name2,3-dihydro-1H-indole-5,6-diol
Traditional Name2,3-dihydro-1H-indole-5,6-diol
CAS Registry NumberNot Available
SMILES
OC1=C(O)C=C2NCCC2=C1
InChI Identifier
InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2
InChI KeyVGSVNUGKHOVSPK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolines
Direct ParentIndolines
Alternative Parents
Substituents
  • Dihydroindole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.36ALOGPS
logP0.88ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)5.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.52 m³·mol⁻¹ChemAxon
Polarizability15.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012992
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029236
KNApSAcK IDNot Available
Chemspider ID129893
KEGG Compound IDC17756
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound147311
PDB IDNot Available
ChEBI ID74683
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available