Identification

PhytoHub ID
PHUB001747
Name
3'-O-Methyl-epicatechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
304.2946
Monoisotopic Mass
304.094688244
Chemical Formula
C16H16O6
IUPAC Name
symplocosidin
InChI Key
NJHJXXLBWQXMRO-CZUORRHYSA-N
InChI Identifier
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1
SMILES
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
Structure

Calculated Properties

Solubility (ALOGPS)
3.25e-01 g/l
LogS (ALOGPS)
-2.97
LogP (ALOGPS)
1.30
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
99.38000000000001
Refractivity
78.482
Polarizability
30.37170429077257
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.2899991857638273
pKa (strongest acidic)
9.307243628972142
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 3'-O-Methyl-epicatechinraturineC16H16O6304.094688244 Publications
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