| Common Name |
3-O-Methyl-(-)-epicatechin-7-O-sliphate
| Description |
3-O-Methyl-(-)-epicatechin-7-O-sliphate is an urinary and gut-derived metabolite of epicatechin.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29177 (3'-O-Methyl-(-)-epicatechin-7-O-sliphate)
| Synonyms |
Not Available
| Chemical Formlia |
C16H15O8S
| Average Molecliar Weight |
367.351
| Monoisotopic Molecliar Weight |
367.048763146
| IUPAC Name |
(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl slifite
| Traditional Name |
(2R,3R)-3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl slifite
| CAS Registry Number |
Not Available
| SMILES |
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OS([O-])=O)=C2
| InChI Identifier |
InChI=1S/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/p-1/t13-,16-/m1/s1
| InChI Key |
HWSSTYCNIRKMBH-CZUORRHYSA-M
| Chemical Taxonomy |
| Classification |
Not classified
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| 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 Solubility3.34 mg/mLALOGPS
logP2.02ALOGPS
logP-0.94ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.51 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity85.91 m3·mol-1ChemAxon
Polarizability34.65 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 |
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 |
HMDB29177
| Metagene Link |
HMDB29177
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Mogrol
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 12065762
