Identification

PhytoHub ID
PHUB001055
Name
4'-O-Methyl-(-)-epicatechin 7-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
384.36
Monoisotopic Mass
384.051503269
Chemical Formula
C16H16O9S
IUPAC Name
[(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid
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
COC1=C(O)C=C(C=C1)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(OS(O)(=O)=O)=C2
Structure

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
88.47379999999997
Polarizability
36.36315749820375
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.304320392805675
pKa (strongest acidic)
-2.301164163197444
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 4'-O-Methyl-(-)-epicatechin 7-O-sulfatehumanplasma (major), urine (major)C16H16O9S384.051503269 Publications
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