Identification

PhytoHub ID
PHUB001049
Name
3'-O-Methyl-(-)-epicatechin 4'-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
384.36
Monoisotopic Mass
384.051503269
Chemical Formula
C16H16O9S
IUPAC Name
{2-methoxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
InChI Key
QGMVQGQNIUVPMC-MLGOLLRUSA-N
InChI Identifier
InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-13(15)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
SMILES
COC1=CC(=CC=C1OS(O)(=O)=O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
Structure

Calculated Properties

Solubility (ALOGPS)
9.40e-01 g/l
LogS (ALOGPS)
-2.61
LogP (ALOGPS)
0.09
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
142.74999999999997
Refractivity
88.47379999999998
Polarizability
36.08448748024438
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.3027177838077906
pKa (strongest acidic)
-2.236812013049832
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 3'-O-Methyl-(-)-epicatechin 4'-O-sulfatehumanplasma, urine (minor)C16H16O9S384.051503269 Publications
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