Prodelphinidin dimer B3
precursor
Showing entry for Prodelphinidin dimer B3
Identification
- PhytoHub ID
- PHUB000284
- Name
- Prodelphinidin dimer B3
- 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
- Not Available
- 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=C(O)C([C@H]3[C@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 3
- Polar Surface Area
- 240.98999999999995
- Refractivity
- 148.48890000000003
- Polarizability
- 58.27374155477423
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.176560376570383
- pKa (strongest acidic)
- 8.56418332061728
External Links
- ChEBI
- 75664
- PubChem
- 13831063
- MetaboLights
- MTBLC75664
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanols
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black tea | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available
Prodelphinidin dimer B3