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Record Information
Version3.6
Creation Date2012-09-11 17:51:44 UTC
Update Date2017-03-02 21:37:37 UTC
HMDB IDHMDB32775
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxy-carbofuran
Description3-Hydroxy-carbofuran is a metabolite of Carbofuran in plants, insects and mammals.
Structure
Thumb
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
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
DescriptionThis compound belongs to the class of chemical entities known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassCoumarans
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
StatusExpected but not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point138 - 140 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.67 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.32 m3·mol-1ChemAxon
Polarizability24.11 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-000i-5900000000-ed0a95752e4bcc2a2ba1View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB010745
KNApSAcK IDNot Available
Chemspider ID26024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB32775
Metagene LinkHMDB32775
METLIN IDNot Available
PubChem Compound27975
PDB IDNot Available
ChEBI 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.. .