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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:03:55 UTC
Update Date2021-10-13 06:32:09 UTC
HMDB IDHMDB0033349
Secondary Accession Numbers
  • HMDB33349
Metabolite Identification
Common NameCasimiroin
DescriptionCasimiroin belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Casimiroin has been detected, but not quantified in, pomes. This could make casimiroin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Casimiroin.
Structure
Data?1563862392
Synonyms
ValueSource
6-Methoxy-9-methyl-(1,3)dioxolo(4,5-H)quinolin-8(9H)-oneMeSH
4-Methoxy-1-methyl-7,8-methylenedioxy-2(1H)-quinolinoneHMDB
6-Methoxy-9-methyl-1,3-dioxolo(4,5-H)quinolin-8(9H)-oneHMDB
6-Methoxy-9-methyl-1,3-dioxolo[4,5-H]quinolin-8(9H)-one, 9ciHMDB
Chemical FormulaC12H11NO4
Average Molecular Weight233.22
Monoisotopic Molecular Weight233.068807845
IUPAC Name6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one
Traditional Namecasimiroin
CAS Registry Number477-89-4
SMILES
COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1
InChI Identifier
InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
InChI KeyDPXXJCMMMXZVSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Benzodioxole
  • Alkyl aryl ether
  • Pyridinone
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous ester
  • Lactam
  • Ether
  • Oxacycle
  • Azacycle
  • Acetal
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point202 - 203 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility10950 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.5 g/LALOGPS
logP10(1.34) g/LALOGPS
logP10(0.44) g/LChemAxon
logS10(-1.6) g/LALOGPS
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.81 m³·mol⁻¹ChemAxon
Polarizability23.03 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.5131661259
DarkChem[M-H]-152.58931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Casimiroin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-1590000000-c70b59dc35bdf60d7e502017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Casimiroin 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 - Casimiroin 10V, Positive-QTOFsplash10-001i-0090000000-f042b42babccdf7dfe0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 20V, Positive-QTOFsplash10-001i-0090000000-b6335089477b8fda1dc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 40V, Positive-QTOFsplash10-114l-1910000000-d8e1c63a6c43049644322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 10V, Negative-QTOFsplash10-001i-0090000000-6422449a3590d6ceef752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 20V, Negative-QTOFsplash10-001i-0090000000-fffc6bc47661e6265ef72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 40V, Negative-QTOFsplash10-0uki-2970000000-f56873d8712144e595c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 10V, Positive-QTOFsplash10-001i-0090000000-a3c4ed76b69cb58b201e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 20V, Positive-QTOFsplash10-001i-0090000000-7d2db07fd57fde671a3a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 40V, Positive-QTOFsplash10-0ue9-0950000000-a775d84cd25f2d1ae31e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 10V, Negative-QTOFsplash10-001i-0090000000-ca3cfa1e5f9142eb756d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 20V, Negative-QTOFsplash10-001i-0190000000-4872775dd5aa62619e652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Casimiroin 40V, Negative-QTOFsplash10-0fka-0920000000-3c32cef7ab4d6eb2c3e72021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDDB08744
Phenol Explorer Compound IDNot Available
FooDB IDFDB011377
KNApSAcK IDC00002146
Chemspider ID110572
KEGG Compound IDC10654
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124075
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1835051
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.. .