Identification

PhytoHub ID
PHUB001054
Name
4'-O-Methyl-(-)-epicatechin 5-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
384.36
Monoisotopic Mass
384.051503269
Chemical Formula
C16H16O9S
IUPAC Name
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
InChI Key
JSNCQMRECHVQQQ-MLGOLLRUSA-N
InChI Identifier
InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
SMILES
COC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(OS(O)(=O)=O)=CC(O)=C2
Structure

Calculated Properties

Solubility (ALOGPS)
1.08e+00 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
0.06
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
142.75
Refractivity
88.47379999999998
Polarizability
36.163950897613
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.3099698263674595
pKa (strongest acidic)
-2.299979007046246
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 4'-O-Methyl-(-)-epicatechin 5-O-sulfatehumanplasma (minor), urine (minor)C16H16O9S384.051503269 Publications
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