Identification

PhytoHub ID
PHUB000277
Name
Procyanidin dimer B2
Synonyms
  • Epicatechin-(4b,8)-epicatechin
CAS Number
Not Available
Average Mass
578.526
Monoisotopic Mass
578.142426277
Chemical Formula
C30H26O12
IUPAC Name
procyanidin B2
InChI Key
XFZJEEAOWLFHDH-NFJBMHMQSA-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-/m1/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
57.15317190753751
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
AppleFruit, Pomes PublicationsShow
Apple ciderBeverages, Alcoholic PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
ApricotFruit, Drupes PublicationsShow
Black teaTeas and herbal teas PublicationsShow
BlackberryFruit, Berries PublicationsShow
CocoaCocoa and cocoa products PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Procyanidin dimer B2 (-)-Epicatechinin vitro (human)Not AvailableC15H14O6290.079038171 Publications
Procyanidin dimer B2 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-olin vitro (human)Not AvailableC15H16O6292.094688235 Publications
Procyanidin dimer B2 1-(Hydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-olin vitro (human)Not AvailableC15H16O5276.2896941 Publications
Procyanidin dimer B2 3-(3',4'-Dihydroxyphenyl)propionic acidin vitro (human)Not AvailableC9H10O4182.057908808 Publications
Procyanidin dimer B2 3-(3'-Hydroxyphenyl)propionic acidin vitro (human)Not AvailableC9H10O3166.062994186 Publications
Procyanidin dimer B2 3'-Hydroxyphenylacetic acidin vitro (human)Not AvailableC8H8O3152.047344122 Publications
Procyanidin dimer B2 5-(3',4'-dihydroxyphenyl)-gamma-valerolactonein vitro (human)Not AvailableC11H12O4208.073558872 Publications
Procyanidin dimer B2 5-(3',4'-dihydroxyphenyl)valeric acidin vitro (human)Not AvailableC11H14O4210.089208936 Publications
Procyanidin dimer B2 5-(3'-hydroxyphenyl)valeric acidin vitro (human)Not AvailableC11H14O3194.094294314 Publications
Procyanidin dimer B2 Phenylacetic acidin vitro (human)Not AvailableC8H8O2136.0524295 Publications
Procyanidin dimer B2 (Epi)catechinhumanplasmaC15H14O6290.07903818 Publications
Procyanidin dimer B2 5-(3'-Hydroxyphenyl)-gamma-valerolactonein vitro (human)Not AvailableC11H12O3192.078644246 Publications
Procyanidin dimer B2 Hydroxyprocyanidin B2in vitro (human)Not AvailableC30H26O13594.5294478 Publications
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