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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:00 UTC
Update Date2023-02-21 17:22:34 UTC
HMDB IDHMDB0032652
Secondary Accession Numbers
  • HMDB32652
Metabolite Identification
Common NameMeconine
DescriptionMeconine, also known as meconic lactone or mekonin, belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. Based on a literature review very few articles have been published on Meconine.
Structure
Data?1677000154
Synonyms
ValueSource
6,7-Dimethoxy-1(3H)-isobenzofuranoneHMDB
6,7-Dimethoxy-2-benzofuran-1(3H)-oneHMDB
6,7-Dimethoxy-3H-isobenzofuran-1-oneHMDB
6,7-Dimethoxy-phthalideHMDB
6,7-DimethoxyphthalideHMDB
MaconineHMDB
Meconic lactoneHMDB
MeconinHMDB
MekoninHMDB
OpianylHMDB
Chemical FormulaC10H10O4
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
IUPAC Name6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
Traditional Namemeconin
CAS Registry Number569-31-3
SMILES
COC1=C(OC)C2=C(COC2=O)C=C1
InChI Identifier
InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3
InChI KeyORFFGRQMMWVHIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsocoumarans
Sub ClassIsobenzofuranones
Direct ParentPhthalides
Alternative Parents
Substituents
  • Phthalide
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point102.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.5 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.67 g/LALOGPS
logP1.43ALOGPS
logP1.21ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.22ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.56 m³·mol⁻¹ChemAxon
Polarizability18.83 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]+142.09231661259
DarkChem[M-H]-140.04131661259
DeepCCS[M+H]+143.19430932474
DeepCCS[M-H]-140.83630932474
DeepCCS[M-2H]-176.04730932474
DeepCCS[M+Na]+151.25530932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.732859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-141.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MeconineCOC1=C(OC)C2=C(COC2=O)C=C12724.9Standard polar33892256
MeconineCOC1=C(OC)C2=C(COC2=O)C=C11612.4Standard non polar33892256
MeconineCOC1=C(OC)C2=C(COC2=O)C=C11768.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Meconine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wou-0900000000-2efb2c475068dfe351a42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Meconine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Meconine LC-ESI-qTof , Positive-QTOFsplash10-0gx0-0900000000-e0cba3b2c81289d2d7c52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Meconine , positive-QTOFsplash10-0gx0-0900000000-e0cba3b2c81289d2d7c52017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 10V, Positive-QTOFsplash10-0002-0900000000-0933c36ce22f4e1425d12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 20V, Positive-QTOFsplash10-0002-0900000000-4440bc328c9bf67610632015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 40V, Positive-QTOFsplash10-00mk-0900000000-be04476ae7d39e7afbb82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 10V, Negative-QTOFsplash10-0006-0900000000-1411ae31b9cb022b9dd62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 20V, Negative-QTOFsplash10-0006-0900000000-a9aa24b32e35c277ab222015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 40V, Negative-QTOFsplash10-004j-1900000000-919bff84e85809aa27c22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 10V, Negative-QTOFsplash10-0006-0900000000-3f1ce2e6c9a340ec1b902021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 20V, Negative-QTOFsplash10-0006-0900000000-ad2b54dfa94caa37f1e82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 40V, Negative-QTOFsplash10-0002-0900000000-577ad8f468c8a697790a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 10V, Positive-QTOFsplash10-0002-0900000000-ba6daac79415d99e7ba02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 20V, Positive-QTOFsplash10-0002-0900000000-d33952d9c672ed32ecf72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Meconine 40V, Positive-QTOFsplash10-0a4r-4900000000-7c9ae29fe059caf789fd2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB010602
KNApSAcK IDC00051520
Chemspider ID61717
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68437
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.. .