Identification

PhytoHub ID
PHUB000278
Name
Procyanidin dimer B3
Synonyms
  • Catechin-(4a,8)-catechin
CAS Number
Not Available
Average Mass
578.526
Monoisotopic Mass
578.142426277
Chemical Formula
C30H26O12
IUPAC Name
procyanidin B3
InChI Key
XFZJEEAOWLFHDH-AVFWISQGSA-N
InChI Identifier
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1
SMILES
[H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](O)C2)C1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.38e-01 g/l
LogS (ALOGPS)
-3.62
LogP (ALOGPS)
2.29
Hydrogen Acceptors
12
Hydrogen Donors
10
Rotatable Bond Count
3
Polar Surface Area
220.75999999999996
Refractivity
146.50799999999998
Polarizability
57.266604009835376
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.176560370760915
pKa (strongest acidic)
8.693248815093794
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

Record IDSourceDescriptionView
PR100265MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100266MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100690MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100691MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
StrawberryFruit, Berries PublicationsShow

Metabolism

No metabolism information available

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