| Common Name |
3-Methyl-epicatechin
| Description |
3-methyl-epicatechin is one of the cocoa and tea metabolites.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29231 (3-Methyl-epicatechin)
| Synonyms |
Not Available
| Chemical Formlia |
C16H16O6
| Average Molecliar Weight |
304.2946
| Monoisotopic Molecliar Weight |
304.094688244
| IUPAC Name |
(2R,3R)-2-(3,4-dihydroxyphenyl)-3-methyl-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
| Traditional Name |
(2R,3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydro-1-benzopyran-3,5,7-triol
| CAS Registry Number |
Not Available
| SMILES |
C[C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1
| InChI Identifier |
InChI=1S/C16H16O6/c1-16(21)7-10-12(19)5-9(17)6-14(10)22-15(16)8-2-3-11(18)13(20)4-8/h2-6,15,17-21H,7H2,1H3/t15-,16-/m1/s1
| InChI Key |
BBDWMQGDVLQOSW-HZPDHXFCSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
Catechins
| Alternative Parents |
7-hydroxyflavonoids
5-hydroxyflavonoids
4-hydroxyflavonoids
3-hydroxyflavonoids
3-hydroxyflavonoids
1-benzopyrans
Catechols
Alkyl aryl ethers
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Benzene and substituted derivatives
Tertiary alcohols
Polyols
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Membrane (predicted from logP)
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.36 mg/mLALOGPS
logP1.31ALOGPS
logP2.08ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity78.64 m3·mol-1ChemAxon
Polarizability30.64 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Membrane (predicted from logP)
| 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 |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29231
| Metagene Link |
HMDB29231
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: ML390
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 9225287
