precursor
Showing entry for Procyanidin dimer B4
Identification
- PhytoHub ID
- PHUB000279
- Name
- Procyanidin dimer B4
- Synonyms
- Catechin-(4a,8)-epicatechin
- Procyanidin B4
- CAS Number
- Not Available
- Average Mass
- 578.526
- Monoisotopic Mass
- 578.142426277
- Chemical Formula
- C30H26O12
- IUPAC Name
- procyanidin B4
- InChI Key
- XFZJEEAOWLFHDH-VUGKQVTMSA-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
- 57.29905047822641
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.176560370760915
- pKa (strongest acidic)
- 8.693248815093794
External Links
- ChEBI
- 75632
- ChEBI
- 27589
- ChEBI
- 75661
- PubChem
- 147299
- Chemistry Dashboard
- DTXSID50183357
- MetaboLights
- MTBLC27589
- Phenol-Explorer
- 153
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 | |||
---|---|---|---|---|
Black tea | Teas and herbal teas | Publications | Show | |
Green tea | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available