(3R,4R)-3-(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-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: 131752346
Connections displayed (default: 10).
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| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | OHIUVDQGXUITJQ-VDKDFJRPSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | Catechin-(4alpha->6)-epicatechin, Catechin(4a->6) epicatechin, Procyanidin B8 |
| Heavy Atom Count | 42.0 |
| Compound Name | (3R,4R)-3-(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-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 |
| Description | Present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). Procyanidin B8 is found in many foods, some of which are fruits, red raspberry, lingonberry, and common grape. |
| Exact Mass | 578.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.142 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 578.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4R)-3-(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-1H-isochromene-4,6,8-triol |
| Total Atom Stereocenter Count | 5.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| 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+/m0/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 |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Flavans |
| Taxonomy Direct Parent | Catechins |
| Molecular Formula | C30H26O12 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all