| Common Name |
Liqcoumarin
| Description |
Liqcoumarin is found in herbs and spices. Liqcoumarin is isolated from Glycyrrhiza glabra (licorice) Liqcoumarin belongs to the family of 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).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29518 (Liqcoumarin)
| Synonyms |
| Value |
Source |
6-Acetyl-5-hydroxy-4-methylcoumarinHMDB
| Chemical Formlia |
C12H10O4
| Average Molecliar Weight |
218.2054
| Monoisotopic Molecliar Weight |
218.057908808
| IUPAC Name |
6-acetyl-5-hydroxy-4-methyl-2H-chromen-2-one
| Traditional Name |
6-acetyl-5-hydroxy-4-methylchromen-2-one
| CAS Registry Number |
36695-19-9
| SMILES |
CC(=O)C1=C(O)C2=C(OC(=O)C=C2C)C=C1
| InChI Identifier |
InChI=1S/C12H10O4/c1-6-5-10(14)16-9-4-3-8(7(2)13)12(15)11(6)9/h3-5,15H,1-2H3
| InChI Key |
UMNMVZFOKSPTJN-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Coumarins and derivatives
| Direct Parent |
Hydroxycoumarins
| Alternative Parents |
1-benzopyrans
Acetophenones
Aryl alkyl ketones
Pyranones and derivatives
1-hydroxy-4-unsubstituted benzenoids
Vinylogous acids
Heteroaromatic compounds
Lactones
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Hydroxycoumarin
Benzopyran
1-benzopyran
Acetophenone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point165 – 166 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.58 mg/mLALOGPS
logP1.96ALOGPS
logP1.99ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.22ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.21 m3·mol-1ChemAxon
Polarizability21.56 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000654
| KNApSAcK ID |
Not Available
| Chemspider ID |
9553881
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29518
| Metagene Link |
HMDB29518
| METLIN ID |
Not Available
| PubChem Compound |
11378967
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: MRK-016
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 7966146
