3,4-Dhpea-EA
PubChem CID: 124202093
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| Compound Synonyms | 3,4-DHPEA-EA, JVQ6P3R5XV, SCHEMBL20730337, CHEBI:89421, Oleuropein-aglycone mono-aldehyde, AKOS040735079, 3,4-DHPEA-Elenolic acid mono-aldehyde, C21786, Q27161614, METHYL (4R,6S)-4-(2-(2-(3,4-BIS(OXIDANYL)PHENYL)ETHOXY)-2-OXIDANYLIDENE-ETHYL)-5-ETHYLIDENE-6-OXIDANYL-4H-PYRAN-3-CARBOXYLATE |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | 3,4-DHPEA-EA is the major form of the oleuropein-aglycone. 3,4-DHPEA-EA is found in olive. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 1.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C19H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIWKXNFEOZXNLX-SQOYHTLWSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3,4-DHPEA-Elenolic acid mono-aldehyde, Oleuropein-aglycone mono-aldehyde |
| Substituent Name | Secoiridoid-skeleton, Tyrosol derivative, Monocyclic monoterpenoid, Aromatic monoterpenoid, 1,2-diphenol, Phenol, Benzenoid, Dicarboxylic acid or derivatives, Saccharide, Monocyclic benzene moiety, Vinylogous ester, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Methyl ester, Hemiacetal, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteromonocyclic compound |
| Compound Name | 3,4-Dhpea-EA |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5468818444444445 |
| Inchi | InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1 |
| Smiles | C/C=C\1/[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients