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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:44 UTC
Update Date2022-03-07 02:53:28 UTC
HMDB IDHMDB0032775
Secondary Accession Numbers
  • HMDB32775
Metabolite Identification
Common Name3-Hydroxy-carbofuran
Description3-Hydroxy-carbofuran belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on 3-Hydroxy-carbofuran.
Structure
Data?1563862305
Synonyms
ValueSource
2,3-dihydro-2,2-Dimethyl-3,7-benzofurandiol 7-(methylcarbamate)HMDB
3-HydroxycarbofuranHMDB
Carbofuran 3-OHHMDB
Carbofuran, 3-hydroxyHMDB
Carbofuran-3-hydroxyHMDB
1-[(3-Hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidateGenerator
Chemical FormulaC12H15NO4
Average Molecular Weight237.2518
Monoisotopic Molecular Weight237.100107973
IUPAC Name1-[(3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
Traditional Name1-[(3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid
CAS Registry Number16655-82-6
SMILES
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O
InChI Identifier
InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)
InChI KeyRHSUJRQZTQNSLL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
Alternative Parents
Substituents
  • Coumaran
  • Alkyl aryl ether
  • Benzenoid
  • Carbamic acid ester
  • Secondary alcohol
  • Carbonic acid derivative
  • Oxacycle
  • Ether
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point138 - 140 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.67 g/LALOGPS
logP1.65ALOGPS
logP1.7ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)1.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability24.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.40631661259
DarkChem[M-H]-152.01431661259
DeepCCS[M+H]+150.24430932474
DeepCCS[M-H]-147.88630932474
DeepCCS[M-2H]-181.18630932474
DeepCCS[M+Na]+156.33730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-carbofuranCN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O2673.2Standard polar33892256
3-Hydroxy-carbofuranCN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O1923.9Standard non polar33892256
3-Hydroxy-carbofuranCN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O1927.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-carbofuran,1TMS,isomer #1CN=C(OC1=CC=CC2=C1OC(C)(C)C2O)O[Si](C)(C)C1794.2Semi standard non polar33892256
3-Hydroxy-carbofuran,1TMS,isomer #2CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O[Si](C)(C)C1883.6Semi standard non polar33892256
3-Hydroxy-carbofuran,2TMS,isomer #1CN=C(OC1=CC=CC2=C1OC(C)(C)C2O[Si](C)(C)C)O[Si](C)(C)C1859.1Semi standard non polar33892256
3-Hydroxy-carbofuran,1TBDMS,isomer #1CN=C(OC1=CC=CC2=C1OC(C)(C)C2O)O[Si](C)(C)C(C)(C)C2036.3Semi standard non polar33892256
3-Hydroxy-carbofuran,1TBDMS,isomer #2CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O[Si](C)(C)C(C)(C)C2099.0Semi standard non polar33892256
3-Hydroxy-carbofuran,2TBDMS,isomer #1CN=C(OC1=CC=CC2=C1OC(C)(C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2282.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-carbofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-2900000000-bccfd3c2b7dd6bc7cd602017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-carbofuran GC-MS (2 TMS) - 70eV, Positivesplash10-009i-9253000000-4954c89752fc46a788d72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-carbofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-carbofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-5900000000-ed0a95752e4bcc2a2ba12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 10V, Positive-QTOFsplash10-001r-6960000000-a1909e66d809a25fe43d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 20V, Positive-QTOFsplash10-001r-3910000000-b3591c0a88cb24c91ca22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 40V, Positive-QTOFsplash10-0a6r-9600000000-66a6333a6c9d97fbe5a32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 10V, Negative-QTOFsplash10-0a4r-9360000000-55c7f9f76f92b81bf4672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 20V, Negative-QTOFsplash10-0a6r-9640000000-ac9828994865dfb504172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 40V, Negative-QTOFsplash10-0a4i-9500000000-bd5c18e219b49ae7e6892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 10V, Negative-QTOFsplash10-0a4i-0190000000-deedf8c4f853ea83479f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 20V, Negative-QTOFsplash10-06vi-0940000000-53ac6d034f4c8f5fb4f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 40V, Negative-QTOFsplash10-03di-1900000000-1d5d095f687cc44e29502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 10V, Positive-QTOFsplash10-001i-0910000000-b1a6a49b11c0bb8273872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 20V, Positive-QTOFsplash10-001i-2900000000-76ac2ca0fa4a20581e4c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-carbofuran 40V, Positive-QTOFsplash10-0pbc-7900000000-23cbb7cc9b2c3480b5492021-09-25Wishart 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 IDFDB010745
KNApSAcK IDNot Available
Chemspider ID26024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27975
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.. .