Identification

PhytoHub ID
PHUB001050
Name
3'-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-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
InChI Key
ZFUHNDPCTCXKQO-MLGOLLRUSA-N
InChI Identifier
InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)18)16-12(19)7-10-13(24-16)5-9(17)6-14(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
SMILES
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(OS(O)(=O)=O)=CC(O)=C2
Structure

Calculated Properties

Solubility (ALOGPS)
1.03e+00 g/l
LogS (ALOGPS)
-2.57
LogP (ALOGPS)
0.06
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
142.75
Refractivity
88.4738
Polarizability
35.99280051941205
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.309757806892124
pKa (strongest acidic)
-2.299819315024025
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 3'-O-Methyl-(-)-epicatechin 5-O-sulfatehuman ratplasma (major), urine (major)C16H16O9S384.051503269 Publications
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