8-4'-Dehydrodiferulic acid
PubChem CID: 157009740
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| Compound Synonyms | 8-4'-Dehydrodiferulic acid, 8-O-4'-Dehydrodiferulic acid, DTXSID301341824 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Description | 8-4'-dehydrodiferulic acid belongs to phenylpyruvic acid derivatives class of compounds. Those are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. 8-4'-dehydrodiferulic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 8-4'-dehydrodiferulic acid can be found in a number of food items such as corn, semolina, common wheat, and hard wheat, which makes 8-4'-dehydrodiferulic acid a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-[4-[(Z)-2-carboxyethenyl]-2-methoxyphenoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C20H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGCXWTMEZZGUFT-WBZVOSOQSA-N |
| Fcsp3 | 0.1 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 8-4'-Dehydrodiferulic acid, 8-O-4'-Dehydrodiferulic acid |
| Compound Name | 8-4'-Dehydrodiferulic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.009050057142857 |
| Inchi | InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5-,18-11+ |
| Smiles | COC1=C(C=CC(=C1)/C=C\C(=O)O)O/C(=C/C2=CC(=C(C=C2)O)OC)/C(=O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 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