(3R,4S)-3-(3,4-dihydroxyphenyl)-7-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-1H-isochromene-4,6,8-triol
PubChem CID: 131752344
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Description | Isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. Procyanidin B6 is found in fruits, lingonberry, and common grape. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4S)-3-(3,4-dihydroxyphenyl)-7-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-1H-isochromene-4,6,8-triol |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavans |
| Molecular Formula | C30H26O12 |
| Inchi Key | OHIUVDQGXUITJQ-AARHSHDHSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | C-(4,6)-C, Catechin-(4alpha->6)-catechin, Catechin(4a->6)catechin, Procyanidin B6, Procyanidin dimer B6, Procyanidin dimer b6 |
| Compound Name | (3R,4S)-3-(3,4-dihydroxyphenyl)-7-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-1H-isochromene-4,6,8-triol |
| Kingdom | Organic compounds |
| Exact Mass | 578.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 578.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28+,29-,30-/m1/s1 |
| Smiles | C1C2=C(C(=C(C=C2[C@@H]([C@H](O1)C3=CC(=C(C=C3)O)O)O)O)[C@@H]4[C@@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechins |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all