You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:03:45 UTC
Update Date2019-07-23 06:13:11 UTC
HMDB IDHMDB0033346
Secondary Accession Numbers
  • HMDB33346
Metabolite Identification
Common NameRibalinium
DescriptionRibalinium is found in herbs and spices. Ribalinium is an alkaloid from the leaves of Ruta graveolens (rue).
Structure
Data?1563862391
Synonyms
ValueSource
2,3-dihydro-6-Hydroxy-2-(1-hydroxy-1-methylethyl)-4-methoxy-9-methylfuro[2,3-b]quinolinium, 9ciHMDB
Chemical FormulaC16H20NO4
Average Molecular Weight290.3343
Monoisotopic Molecular Weight290.139233133
IUPAC Name6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium
Traditional Name6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium
CAS Registry Number6883-22-3
SMILES
COC1=C2CC(OC2=[N+](C)C2=C1C=C(O)C=C2)C(C)(C)O
InChI Identifier
InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1
InChI KeyRUZDYQSFFIVRRP-UHFFFAOYSA-O
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassDihydrofuranoquinolines
Direct ParentDihydrofuranoquinolines
Alternative Parents
Substituents
  • Dihydrofuranoquinoline
  • Hydroxyquinoline
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyridine
  • Pyridinium
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
Water Solubility0.025 g/LALOGPS
logP-1.2ALOGPS
logP-2.6ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)4.91ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.8 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.87 m³·mol⁻¹ChemAxon
Polarizability31.49 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-7390000000-343618e9ef92845688deJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00ri-9203300000-97206f0406f0e102a670JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-f24685e9b4ca3ce66ebdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-8090000000-5f8da842c0fb3e87100eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g0-9540000000-131bbb1a89f09aa8ca62JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-b00adf75a472e4254fb9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-d768944246298417afd7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05q0-9800000000-a6bdb46b7c63231979f1JSpectraViewer | MoNA
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
FoodDB IDFDB011374
KNApSAcK IDC00002194
Chemspider ID2341116
KEGG Compound IDC10735
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083987
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .