5-8'-Dehydrodiferulic acid
PubChem CID: 157009739
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-8'-Dehydrodiferulic acid, (E)-2-(5-((Z)-2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, (E)-2-[5-[(Z)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, 5-8'-Dehydrodiferulate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | DEPVSDIYICBTJE-FGDQGFBNSA-N |
| Fcsp3 | 0.1 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | 5-8'-Dehydrodiferulic acid |
| Description | 5-8'-dehydrodiferulic acid is a member of the class of compounds known as stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 5-8'-dehydrodiferulic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-8'-dehydrodiferulic acid can be found in a number of food items such as corn, common wheat, rye, and semolina, which makes 5-8'-dehydrodiferulic acid a potential biomarker for the consumption of these food products. 8,5'-Diferulic acid is a non cyclic type of diferulic acid. It is the predominant diferulic acid in sugar beet pulp. It is also found in barley, in maize bran and rye. 8-5'-Diferulic acid has also been identified to be covalently linked to carbohydrate moieties of the arabinogalactan-protein fraction of gum arabic . |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-[5-[(Z)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -3.785250057142857 |
| Inchi | InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4-,14-8+ |
| Smiles | COC1=CC(=CC(=C1O)/C(=C\C2=CC(=C(C=C2)O)OC)/C(=O)O)/C=C\C(=O)O |
| Xlogp | 2.7 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C20H18O8 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients