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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:03:45 UTC
Update Date2022-03-07 02:53:40 UTC
HMDB IDHMDB0033346
Secondary Accession Numbers
  • HMDB33346
Metabolite Identification
Common NameRibalinium
DescriptionRibalinium belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton. Ribalinium has been detected, but not quantified in, herbs and spices. This could make ribalinium a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ribalinium.
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
Description 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
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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+161.8830932474
DeepCCS[M-H]-159.52230932474
DeepCCS[M-2H]-193.71230932474
DeepCCS[M+Na]+168.86430932474
AllCCS[M+H]+166.932859911
AllCCS[M+H-H2O]+163.532859911
AllCCS[M+NH4]+170.232859911
AllCCS[M+Na]+171.132859911
AllCCS[M-H]-175.832859911
AllCCS[M+Na-2H]-175.832859911
AllCCS[M+HCOO]-176.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RibaliniumCOC1=C2CC(OC2=[N+](C)C2=C1C=C(O)C=C2)C(C)(C)O3928.5Standard polar33892256
RibaliniumCOC1=C2CC(OC2=[N+](C)C2=C1C=C(O)C=C2)C(C)(C)O2500.5Standard non polar33892256
RibaliniumCOC1=C2CC(OC2=[N+](C)C2=C1C=C(O)C=C2)C(C)(C)O2669.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ribalinium,1TMS,isomer #1COC1=C2CC(C(C)(C)O)OC2=[N+](C)C2=CC=C(O[Si](C)(C)C)C=C122556.5Semi standard non polar33892256
Ribalinium,1TMS,isomer #2COC1=C2CC(C(C)(C)O[Si](C)(C)C)OC2=[N+](C)C2=CC=C(O)C=C122518.4Semi standard non polar33892256
Ribalinium,2TMS,isomer #1COC1=C2CC(C(C)(C)O[Si](C)(C)C)OC2=[N+](C)C2=CC=C(O[Si](C)(C)C)C=C122571.6Semi standard non polar33892256
Ribalinium,1TBDMS,isomer #1COC1=C2CC(C(C)(C)O)OC2=[N+](C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C122768.4Semi standard non polar33892256
Ribalinium,1TBDMS,isomer #2COC1=C2CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2=[N+](C)C2=CC=C(O)C=C122763.9Semi standard non polar33892256
Ribalinium,2TBDMS,isomer #1COC1=C2CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2=[N+](C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C122994.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ribalinium GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-7390000000-343618e9ef92845688de2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ribalinium GC-MS (2 TMS) - 70eV, Positivesplash10-00ri-9203300000-97206f0406f0e102a6702017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ribalinium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 10V, Positive-QTOFsplash10-0006-0090000000-f24685e9b4ca3ce66ebd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 20V, Positive-QTOFsplash10-001i-8090000000-5f8da842c0fb3e87100e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 40V, Positive-QTOFsplash10-05g0-9540000000-131bbb1a89f09aa8ca622016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 10V, Negative-QTOFsplash10-000i-0090000000-b00adf75a472e4254fb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 20V, Negative-QTOFsplash10-000i-0090000000-d768944246298417afd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 40V, Negative-QTOFsplash10-05q0-9800000000-a6bdb46b7c63231979f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 10V, Positive-QTOFsplash10-0006-0090000000-b6ad120a5c872713fc352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 20V, Positive-QTOFsplash10-006x-0090000000-90dbe84add9ed9c08da12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ribalinium 40V, Positive-QTOFsplash10-01ws-1890000000-e152f6071392aed624c52021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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 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
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.. .