Identification

PhytoHub ID
PHUB001032
Name
(-)-Epicatechin 4'-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
370.33
Monoisotopic Mass
370.035853205
Chemical Formula
C15H14O9S
IUPAC Name
{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
InChI Key
YKRWCINYMPRAIG-IUODEOHRSA-N
InChI Identifier
InChI=1S/C15H14O9S/c16-8-4-10(17)9-6-12(19)15(23-14(9)5-8)7-1-2-13(11(18)3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1
SMILES
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(OS(O)(=O)=O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.28e+00 g/l
LogS (ALOGPS)
-2.46
LogP (ALOGPS)
0.05
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
153.75
Refractivity
83.9915
Polarizability
34.281041106138964
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.302475308183694
pKa (strongest acidic)
-2.3257954721575222
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin (-)-Epicatechin 4'-O-sulfatehumanplasma (minor), urine (minor)C15H14O9S370.035853205 Publications
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