PhytoHub: Showing entry for Prodelphinidin dimer B3

Prodelphinidin dimer B3

Identification

PhytoHub ID

PHUB000284

Name

Prodelphinidin dimer B3

Systematic Name

Not Available

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

(2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

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@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.76e-01 g/l
LogS (ALOGPS): -3.53
LogP (ALOGPS): 2.22
Hydrogen Acceptors: 13
Hydrogen Donors: 11
Rotatable Bond Count: 3
Polar Surface Area: 240.98999999999995
Refractivity: 148.48890000000003
Polarizability: 58.27116490265608
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.176560376570384
pKa (strongest acidic): 8.56418332061728
Number of Rings: 6
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 75664
PubChem: 13831063
MetaboLights: MTBLC75664
PeakForestCompound: 000250

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavan-3-ols

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Beer	Beverages, Alcoholic	Publications	Show
	Black tea	Teas and herbal teas	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Prodelphinidin dimer B3