Identification

PhytoHub ID
PHUB001030
Name
(-)-Epicatechin 3'-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
370.33
Monoisotopic Mass
370.035853205
Chemical Formula
C15H14O9S
IUPAC Name
{2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
InChI Key
VBSMBNMUYITMLB-IUODEOHRSA-N
InChI Identifier
InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(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(OS(O)(=O)=O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.38e+00 g/l
LogS (ALOGPS)
-2.43
LogP (ALOGPS)
0.01
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
153.75
Refractivity
83.99149999999997
Polarizability
32.80873983627718
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2940776371722995
pKa (strongest acidic)
-2.331127408687398
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin (-)-Epicatechin 3'-O-sulfatehumanplasma (major), urine (major)C15H14O9S370.035853205 Publications
Back