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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:44 UTC
Update Date2019-07-23 06:11:45 UTC
HMDB IDHMDB0032776
Secondary Accession Numbers
  • HMDB32776
Metabolite Identification
Common Name3-Oxo-carbofuran
Description3-Oxo-carbofuran belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 3-Oxo-carbofuran.
Structure
Data?1563862305
Synonyms
ValueSource
2,2-Dimethyl-7-[[(methylamino)carbonyl]oxy]-3(2H)-benzofuranone, 9ciHMDB
3-KetocarbofuranHMDB
3-OxocarbofuranHMDB
Carbofuran 3-ketoHMDB
Carbofuran-3-ketoHMDB
1-[(2,2-Dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidateGenerator
Chemical FormulaC12H13NO4
Average Molecular Weight235.2359
Monoisotopic Molecular Weight235.084457909
IUPAC Name1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
Traditional Name1-[(2,2-dimethyl-3-oxo-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
CAS Registry Number16709-30-1
SMILES
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O
InChI Identifier
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChI KeyWXNZYYXXILQTKX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Coumaran
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Carbamic acid ester
  • Carbonic acid derivative
  • Ketone
  • Oxacycle
  • Ether
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point187 - 188 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.14 g/LALOGPS
logP10(1.47) g/LALOGPS
logP10(2.11) g/LChemAxon
logS10(-2.7) g/LALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)1.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.8 m³·mol⁻¹ChemAxon
Polarizability23.41 ųChemAxon
Number of Rings2ChemAxon
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]+154.28631661259
DarkChem[M-H]-152.69131661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Oxo-carbofuran,1TMS,#1CN=C(OC1=CC=CC2=C1OC(C)(C)C2=O)O[Si](C)(C)C1770.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
3-Oxo-carbofuran,1TBDMS,#1CN=C(OC1=CC=CC2=C1OC(C)(C)C2=O)O[Si](C)(C)C(C)(C)C2007.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-carbofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-9f49c5915ccf489b8ab72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-carbofuran GC-MS (1 TMS) - 70eV, Positivesplash10-009j-9520000000-c994e93650d04e0950242017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-carbofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxo-carbofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-1900000000-2ab7cefeba1c39d0c0152014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 10V, Positive-QTOFsplash10-004r-3960000000-889a53ad802a4c476a502016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 20V, Positive-QTOFsplash10-004r-3910000000-d7e31ba6e726627967c12016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 40V, Positive-QTOFsplash10-0a6r-9800000000-8988c9dce2f67bac20762016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 10V, Negative-QTOFsplash10-0a59-9360000000-479bac7c882d3eada4462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 20V, Negative-QTOFsplash10-0a6r-9840000000-24673cadb633108f2ee92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 40V, Negative-QTOFsplash10-08fr-5900000000-7f3f09c3f2d6522424b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 10V, Positive-QTOFsplash10-004i-0900000000-764040698051cc07fb742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 20V, Positive-QTOFsplash10-004u-4900000000-ec3bccf81f42457253942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 40V, Positive-QTOFsplash10-000f-6900000000-4d01ae27a2717cd254702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 10V, Negative-QTOFsplash10-0a4i-0290000000-f36ed26a696934dcae332021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 20V, Negative-QTOFsplash10-004i-0910000000-a138bc9ea11abdf3530e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxo-carbofuran 40V, Negative-QTOFsplash10-03di-0900000000-795a5d552e6feb36b30c2021-09-25Wishart 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 IDFDB010746
KNApSAcK IDNot Available
Chemspider ID26043
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27999
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.. .