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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:02:40 UTC
Update Date2019-01-11 19:46:35 UTC
HMDB IDHMDB0033329
Secondary Accession Numbers
  • HMDB33329
Metabolite Identification
Common NameCoriandrin
DescriptionCoriandrin is found in coriander. Coriandrin is a constituent of Coriandrum sativum (coriander)
Structure
Data?1547235995
Synonyms
ValueSource
4-Methoxy-7-methyl-5H-furo(2,3-g)(2)benzopyran-5-oneHMDB
4-Methoxy-7-methyl-5H-furo(2,3-g)benzopyran-5-oneHMDB
4-Methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one, 9ciHMDB
Chemical FormulaC13H10O4
Average Molecular Weight230.2161
Monoisotopic Molecular Weight230.057908808
IUPAC Name4-methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-one
Traditional Name4-methoxy-7-methylfuro[2,3-g]isochromen-5-one
CAS Registry Number116408-80-1
SMILES
COC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO2
InChI Identifier
InChI=1S/C13H10O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-6H,1-2H3
InChI KeyBUZQIMYNOWPYHH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsocoumarins and derivatives
Sub ClassNot Available
Direct ParentIsocoumarins and derivatives
Alternative Parents
Substituents
  • Isocoumarin
  • 2-benzopyran
  • Benzopyran
  • Benzofuran
  • Anisole
  • Pyranone
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Furan
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point142 - 143 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.3ALOGPS
logP2.26ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.61 m³·mol⁻¹ChemAxon
Polarizability23.08 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wni-0690000000-a61192cb45c4d52bcb50JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-144a83b2ddc603cdd5d9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-f2c8d34c51f58a54f55bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-0930000000-7b3f4ff100e6b3273b06JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0290000000-469528402b73a8fe2d57JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0290000000-081d885c085040cd8854JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0900000000-0189d6dbc2ab545cbe40JSpectraViewer | MoNA
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
FoodDB IDFDB011356
KNApSAcK IDNot Available
Chemspider ID106782
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119586
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hudson JB, Graham EA, Harris L, Ashwood-Smith MJ: The unusual UVA-dependent antiviral properties of the furoisocoumarin, coriandrin. Photochem Photobiol. 1993 Mar;57(3):491-6. [PubMed:8475184 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .