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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:44 UTC
Update Date2017-12-07 03:20:41 UTC
HMDB IDHMDB0032775
Secondary Accession Numbers
  • HMDB32775
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
Disposition

Biological Location:

  Subcellular:

  Cell and elements:

Source:

Route of exposure:

  Parenteral:

  Enteral:

Role

Biological role:

Indirect biological role:

Physiological effect

Health effect:

  Health condition:

    Psychiatric disorders:

    Gastrointestinal disorders:

    Nervous system disorders:

    General disorders and administration site conditions:

    Musculoskeletal and connective tissue disorders:

    Metabolism and nutrition disorders:

    Vascular disorders:

    Eye disorders:

  Observation:

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 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-2900000000-bccfd3c2b7dd6bc7cd60View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-009i-9253000000-4954c89752fc46a788d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-6960000000-a1909e66d809a25fe43dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-3910000000-b3591c0a88cb24c91ca2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9600000000-66a6333a6c9d97fbe5a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9360000000-55c7f9f76f92b81bf467View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9640000000-ac9828994865dfb50417View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-bd5c18e219b49ae7e689View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-5900000000-ed0a95752e4bcc2a2ba1View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
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
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.. .