Identification

PhytoHub ID
PHUB000284
Name
Prodelphinidin dimer B3
Synonyms
  • Dimer GC-C
  • Gallocatechin-(4,8)-catechin
CAS Number
Not Available
Average Mass
594.525
Monoisotopic Mass
594.137340897
Chemical Formula
C30H26O13
IUPAC Name
Not Available
InChI Key
ZYDDITZPGFXQSD-SMSOEIQDSA-N
InChI Identifier
InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1
SMILES
O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
13
Hydrogen Donors
11
Rotatable Bond Count
3
Polar Surface Area
240.98999999999995
Refractivity
148.4889
Polarizability
58.35603217808466
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.176560376570383
pKa (strongest acidic)
8.56418332061728
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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