(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 |
| Heavy Atom Count | 42.0 |
| 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. |
| 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,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 |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavans |
| Molecular Formula | C30H26O12 |
| Inchi Key | OHIUVDQGXUITJQ-VDKDFJRPSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | Catechin-(4alpha->6)-epicatechin, Catechin(4a->6) epicatechin, Procyanidin B8 |
| 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 |
| 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+/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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechins |
- 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