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Showing Compound Coumarin-4-carboxylic acid (FDB010929)

Record Information
Version1.0
Creation date2010-04-08 22:09:22 UTC
Update date2019-11-26 03:04:19 UTC
Primary IDFDB010929
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCoumarin-4-carboxylic acid
DescriptionCoumarin-4-carboxylic acid, also known as 2-oxo-2H-chromene-4-carboxylate, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarin-4-carboxylic acid has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), herbal tea, red tea, herbs and spices, and black tea. This could make coumarin-4-carboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Coumarin-4-carboxylic acid.
CAS Number27393-46-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.64 g/LALOGPS
logP1.43ALOGPS
logP1.27ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.55 m³·mol⁻¹ChemAxon
Polarizability17.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H6O4
IUPAC name2-oxo-2H-chromene-4-carboxylic acid
InChI IdentifierInChI=1S/C10H6O4/c11-9-5-7(10(12)13)6-3-1-2-4-8(6)14-9/h1-5H,(H,12,13)
InChI KeyDORZTUIRBJRLFD-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC(=O)OC2=CC=CC=C12
Average Molecular Weight190.1522
Monoisotopic Molecular Weight190.02660868
Classification
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • 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-MSCoumarin-4-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vp-2900000000-942870ef7f88f3150cdaSpectrum
Predicted GC-MSCoumarin-4-carboxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9640000000-9dfaeb2ef54ada1471ecSpectrum
Predicted GC-MSCoumarin-4-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-35d0acc3fcef778fdfb52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-fe39a65a64ced820c94c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-3900000000-2f8d9579b95064ce734f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-5974103032b5db02767a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-0900000000-0bc53741f85bddef20082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udm-9800000000-c2030b1e560570fc4ad92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-1d0db45cb6de82902a082021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-1d0db45cb6de82902a082021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-3900000000-78037863f002472855cd2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-88ad64733160b68872cb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-5bbdba0cddbf6a01d78b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-2900000000-738f8fb6c88d557645c92021-09-25View Spectrum
NMRNot Available
ChemSpider ID526226
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID605378
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32944
CRC / DFC (Dictionary of Food Compounds) IDFWC10-L:FWC10-L
EAFUS IDNot Available
Dr. Duke IDNot Available
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