| Common Name |
3-O-Methyl-(-)-epicatechin-5-O-sliphate
| Description |
3-O-Methyl-(-)-epicatechin-5-O-sliphate is an urinary and gut-derived metabolite of epicatechin.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29176 (3'-O-Methyl-(-)-epicatechin-5-O-sliphate)
| Synonyms |
Not Available
| Chemical Formlia |
C16H15O7S
| Average Molecliar Weight |
351.351
| Monoisotopic Molecliar Weight |
351.053848524
| IUPAC Name |
(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-slifinate
| Traditional Name |
(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-slifinate
| CAS Registry Number |
Not Available
| SMILES |
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(=CC(O)=C2)S([O-])=O
| InChI Identifier |
InChI=1S/C16H16O7S/c1-22-14-4-8(2-3-11(14)18)16-12(19)7-10-13(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21)/p-1/t12-,16-/m1/s1
| InChI Key |
OMVRUQZBAZIVBR-MLGOLLRUSA-M
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
3-O-methylated flavonoids
| Alternative Parents |
3-hydroxyflavonoids
4-hydroxyflavonoids
7-hydroxyflavonoids
Flavan-3-ols
1-benzopyrans
Methoxyphenols
Phenoxy compounds
Anisoles
Methoxybenzenes
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Slifinic acids and derivatives
Secondary alcohols
Oxacyclic compounds
Hydrocarbon derivatives
Organoslifur compounds
Organic oxides
Organic anions
| Substituents |
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Flavan
Methoxyphenol
Benzopyran
Chromane
1-benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Slifinic acid derivative
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organoslifur compound
Organooxygen compound
Organic anion
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 |
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 Solubility4.85 mg/mLALOGPS
logP1.1ALOGPS
logP1.21ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)0.87ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.28 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.53 m3·mol-1ChemAxon
Polarizability34.23 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 |
HMDB29176
| Metagene Link |
HMDB29176
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Ibrutinib-biotin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 22328576
