p-HPEA-EDA
PubChem CID: 16681728
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| Compound Synonyms | p-Hpea-eda, Hyeda, (+/-)-Oleocanthal, Oleocanthal, (+/-)-, UNII-4BIE8LW022, 4BIE8LW022, 151194-92-2, 4-Hexenoic acid, 4-formyl-3-(2-oxoethyl)-, 2-(4-hydroxyphenyl)ethyl ester, Ligstroside-aglycone di-aldehyde, p-HPEA-Elenolic acid di-aldehyde, 2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate, SCHEMBL2859732, SCHEMBL2859736, CHEBI:174916, DTXSID701341888, Q27259377, 2-(4-hydroxyphenyl)ethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate, 2-(4-hydroxyphenyl)ethyl (E)-4-ormyl-3-(2-oxoethyl)hex-4-enoate, 2-(4-Hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Description | p-HPEA-EDA is the major form of the decarboxymethyl ligstroside-aglycone. p-HPEA-EDA is found in olive. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)ethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 1.5 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPOVFCBNUOUZGG-VVHNFQOZSA-N |
| Fcsp3 | 0.3529411764705882 |
| Rotatable Bond Count | 10.0 |
| Synonyms | Ligstroside-aglycone di-aldehyde, p-HPEA-Elenolic acid di-aldehyde, Ligstroside-aglycone mono-aldehyde, p-HPEA-Elenolic acid mono-aldehyde |
| Substituent Name | Tyrosol derivative, Fatty acid ester, Fatty acyl, Enal, Alpha-hydrogen aldehyde, Alpha,beta-unsaturated aldehyde, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound |
| Compound Name | p-HPEA-EDA |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1948385818181815 |
| Inchi | InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2- |
| Smiles | C/C=C(/C=O)\C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients