| Common Name |
3-O-methyl-(-)-epicatechin
| Description |
3-O-methyl-(-)-epicatechin is an urinary and gut-derived metabolite of epicatechin.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29175 (3'-O-methyl-(-)-epicatechin)
| Synonyms |
| Value |
Source |
3'-O-MethylepicatechinMeSH
| Chemical Formlia |
C16H16O6
| Average Molecliar Weight |
304.2946
| Monoisotopic Molecliar Weight |
304.094688244
| IUPAC Name |
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
| Traditional Name |
symplocosidin
| CAS Registry Number |
Not Available
| SMILES |
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
| InChI Identifier |
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1
| InChI Key |
NJHJXXLBWQXMRO-CZUORRHYSA-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 |
3-O-methylated flavonoids
3-hydroxyflavonoids
4-hydroxyflavonoids
5-hydroxyflavonoids
7-hydroxyflavonoids
1-benzopyrans
Methoxyphenols
Anisoles
Phenoxy compounds
Methoxybenzenes
Alkyl aryl ethers
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Secondary alcohols
Oxacyclic compounds
Polyols
Hydrocarbon derivatives
| Substituents |
Catechin
3p-methoxyflavonoid-skeleton
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
catechin (CHEBI:70254 )
Flavans, Flavanols and Leucoanthocyanidins (LMPK12020111 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Nutrient
| Application |
Not Available
| Cellliar locations |
Not Available
| 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 Solubility0.33 mg/mLALOGPS
logP1.3ALOGPS
logP1.94ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.31ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.48 m3·mol-1ChemAxon
Polarizability30.37 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Blood
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
BloodExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 766
12654472
details
|
| 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 |
766
| FoodDB ID |
FDB029817
| KNApSAcK ID |
Not Available
| Chemspider ID |
9595142
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29175
| Metagene Link |
HMDB29175
| METLIN ID |
Not Available
| PubChem Compound |
11420256
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: NSC632839
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 23103406
