PhytoHub: Showing entry for Procyanidin dimer B3

Procyanidin dimer B3

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][[email protected]@]1([[email protected]](O)[[email protected]](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[[email protected]@H]([[email protected]@H](O)C2)C1=CC(O)=C(O)C=C1

Structure

MOL SDF PDB SMILES InChI

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

External Links

ChEBI: 75630
ChEBI: 75633
PubChem: 146798
Chemistry Dashboard: DTXSID60178193
MetaboLights: MTBLC75630
Phenol-Explorer: 152
FooDB (Compounds): FDB012205

Taxonomy

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavanols

Spectra

Record ID	Source	Description	View
PR100265	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified	View Spectra
PR100266	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified	View Spectra
PR100690	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified	View Spectra
PR100691	MassBank	LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified	View Spectra

Food Sources

	Name	Group
	Strawberry	Fruit, Berries	Publications	Show

Metabolism

No metabolism information available

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Showing entry for Procyanidin dimer B3