| Common Name |
Eugenitol
| Description |
Eugenitol is found in herbs and spices. Eugenitol is a constituent of the flowers of Eugenia caryophyllata (clove).Eugenitol belongs to the family of Chromones. These are compounds containing a benzopyran-4-one moiety.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29466 (Eugenitol)
| Synonyms |
| Value |
Source |
5,7-Dihydroxy-2,6-dimethylchromoneHMDB
| Chemical Formlia |
C11H10O4
| Average Molecliar Weight |
206.1947
| Monoisotopic Molecliar Weight |
206.057908808
| IUPAC Name |
5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one
| Traditional Name |
5,7-dihydroxy-2,6-dimethylchromen-4-one
| CAS Registry Number |
491-48-5
| SMILES |
CC1=CC(=O)C2=C(O1)C=C(O)C(C)=C2O
| InChI Identifier |
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3
| InChI Key |
HMAUJNAGOIPKDG-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as chromones. These are compounds containing a benzopyran-4-one moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Benzopyrans
| Direct Parent |
Chromones
| Alternative Parents |
Pyranones and derivatives
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Vinylogous acids
Heteroaromatic compounds
Oxacyclic compounds
Organooxygen compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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 Point290 – 292 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.92 mg/mLALOGPS
logP1.89ALOGPS
logP2.43ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)7.03ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.11 m3·mol-1ChemAxon
Polarizability20.54 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, Positivesplash10-0a4i-0290000000-ec54635de3ea1e032cf0View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0a4i-0790000000-60648fc48bd6cec81b1fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-00kk-3900000000-91d87efb2a43d1b730b3View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0a4i-0090000000-a689f6250bbe6b7fcd0eView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0a4i-0390000000-ddb98b07b4a52106cb5fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-00xr-5900000000-420c51a61ee6ce03a769View in MoNA
| 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 |
FDB000587
| KNApSAcK ID |
Not Available
| Chemspider ID |
4214734
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29466
| Metagene Link |
HMDB29466
| METLIN ID |
Not Available
| PubChem Compound |
5036604
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: N-Acetylneuraminic acid
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: 2891742
