metabolite

Showing entry for 4'-O-Methyl-(-)-epicatechin 7-O-sulfate

Identification

PhytoHub ID
PHUB001055
Name
4'-O-Methyl-(-)-epicatechin 7-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
384.36
Monoisotopic Mass
384.051503269
Chemical Formula
C16H16O9S
IUPAC Name
4'-methylepicatechin-7-sulfate
InChI Key
NCEYJABYRYYGNC-CZUORRHYSA-N
InChI Identifier
InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1
SMILES
[H][[email protected]@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[[email protected]]1([H])C1=CC(O)=C(OC)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.43e-01 g/l
LogS (ALOGPS)
-2.61
LogP (ALOGPS)
0.11
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
142.75
Refractivity
88.4738
Polarizability
36.22652270608919
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.3043203928056752
pKa (strongest acidic)
-2.3011641631974435
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Polyphenol metabolites
Sub-class
Flavanols

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epicatechin 4'-O-Methyl-(-)-epicatechin 7-O-sulfatehumanplasma (major), urine (major)host metabolismNot AvailableNot AvailableC16H16O9S384.051503269 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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