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Showing Compound Coriandrone C (FDB021502)

Record Information
Version1.0
Creation date2010-04-08 22:15:44 UTC
Update date2019-11-26 03:20:28 UTC
Primary IDFDB021502
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCoriandrone C
DescriptionCoriandrone C 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. Coriandrone C has been detected, but not quantified in, corianders (Coriandrum sativum) and herbs and spices. This could make coriandrone C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Coriandrone C.
CAS Number177795-32-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP1.38ALOGPS
logP1.21ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.36ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.15 m³·mol⁻¹ChemAxon
Polarizability24.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H10O5
IUPAC name7-(hydroxymethyl)-4-methoxy-5H-furo[2,3-g]isochromen-5-one
InChI IdentifierInChI=1S/C13H10O5/c1-16-12-9-2-3-17-10(9)5-7-4-8(6-14)18-13(15)11(7)12/h2-5,14H,6H2,1H3
InChI KeyKFOFBVHBCDBMPK-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C=COC2=CC2=C1C(=O)OC(CO)=C2
Average Molecular Weight246.2155
Monoisotopic Molecular Weight246.05282343
Classification
Description 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
  • Benzopyran
  • 2-benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Vinylogous ester
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCoriandrone C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-0590000000-47afc873678a66b95425Spectrum
Predicted GC-MSCoriandrone C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9653000000-b4a4c1d0a74bd72d93d7Spectrum
Predicted GC-MSCoriandrone C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCoriandrone C, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-3521cc967b24d451a71b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00mk-0090000000-21490235daebb081c2d42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0940000000-d99f28ad44dce0cb63652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-c074947f33262fa6bc2c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0190000000-ce43c8af204b5a110b982017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fki-2930000000-9018a2b19d4101d15ba02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-d0705c4fd73eb825d7f12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-0090000000-9fa8ebcd01f3c6d192522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2890000000-bf1a34649111c6544abc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-f541a876b9ec3249e2092021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0190000000-be4b255898ba1b2e2f8f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-0950000000-4fc5c23ed719150f26bc2021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777576
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41525
CRC / DFC (Dictionary of Food Compounds) IDGNF59-V:NZJ82-W
EAFUS IDNot Available
Dr. Duke IDCORIANDRONE-C
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).