Identification

PhytoHub ID
PHUB001033
Name
(-)-Epicatechin 5-O-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
370.33
Monoisotopic Mass
370.035853205
Chemical Formula
C15H14O9S
IUPAC Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
InChI Key
MWSSRHFQMROXGK-IUODEOHRSA-N
InChI Identifier
InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1
SMILES
O[C@@H]1CC2=C(OS(O)(=O)=O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.47e+00 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
-0.05
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
3
Polar Surface Area
153.75
Refractivity
83.9915
Polarizability
34.18721713444478
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.3094749885014494
pKa (strongest acidic)
-2.2976561601707273
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin (-)-Epicatechin 5-O-sulfatehumanurine (minor)C15H14O9S370.035853205 Publications
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