Identification

PhytoHub ID
PHUB001241
Name
(Epi)catechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
290.2681
Monoisotopic Mass
290.07903818
Chemical Formula
C15H14O6
IUPAC Name
(-)-catechol
InChI Key
PFTAWBLQPZVEMU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
SMILES
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.45e-01 g/l
LogS (ALOGPS)
-2.65
LogP (ALOGPS)
1.02
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
110.38000000000001
Refractivity
73.99970000000002
Polarizability
28.705070972203167
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.289719332242856
pKa (strongest acidic)
9.004573813837975
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Procyanidin dimer B2PolyphenolsFlavonoidsFlavanolsShow Precursor
Procyanidin dimer B5PolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Procyanidin dimer B2 (Epi)catechinhumanplasmaC15H14O6290.07903818 Publications
Procyanidin dimer B5 (Epi)catechinhumanplasmaC15H14O6290.07903818 Publications
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