Procyanidin dimer B3
precursor
Showing entry for Procyanidin dimer B3
Identification
- PhytoHub ID
- PHUB000278
- Name
- Procyanidin dimer B3
- Systematic Name
- Not Available
- Synonyms
- Catechin-(4a,8)-catechin
- CAS Number
- Not Available
- Average Mass
- 578.526
- Monoisotopic Mass
- 578.142426277
- Chemical Formula
- C30H26O12
- IUPAC Name
- (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
- 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
Structure for Procyanidin dimer B3
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
- 55.23288921023093
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.176560370760914
- pKa (strongest acidic)
- 8.693248815093794
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75630
- ChEBI
- 75633
- PubChem
- 146798
- Chemistry Dashboard
- DTXSID60178193
- MetaboLights
- MTBLC75630
- Phenol-Explorer
- 152
- FooDB (Compounds)
- FDB012205
Taxonomy as Precursor
- 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
Inter-Individual Variations Metabolism
No inter-individual variations available