Hydroxytyrosol Acetate
PubChem CID: 155240
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| Compound Synonyms | Hydroxytyrosol Acetate, 69039-02-7, 2-(3,4-dihydroxyphenyl)ethyl acetate, 4-[2-(Acetyloxy)ethyl]-1,2-benzenediol, 1,2-Benzenediol, 4-(2-(acetyloxy)ethyl)-, HYDROXY TYROSOL ALPHA-ACETATE, 4CYK1K4VJ1, 4-(2-(ACETYLOXY)ETHYL)-1,2-BENZENEDIOL, Hydroxy Tyrosol a-Acetate, UNII-4CYK1K4VJ1, Hydroxy Tyrosol +/--Acetate, 3,4-Dihydroxyphenethyl acetate, SCHEMBL5613913, CHEMBL3093465, 3,4-dihydroxyphenylethyl acetate, DTXSID30219108, HYDROXYTYROSOL ACETATE [MI], HY-N6043, UCA03902, 2-(3,4-dihydroxyphenyl)ethylacetate, s3848, HYDROXYTYROSOL .ALPHA.-ACETATE, AKOS030240024, 4-(acetoxyethyl)-1,2-dihydroxybenzene, CCG-266553, MS-23060, DB-024566, CS-0032229, G13736, Q27259419 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Description | Hydroxytyrosol acetate belongs to tyrosols and derivatives class of compounds. Those are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. Hydroxytyrosol acetate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hydroxytyrosol acetate can be found in olive, which makes hydroxytyrosol acetate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FGJGLFPNIZXRLV-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.543 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.285 |
| Synonyms | 2-(3,4-Dihydroxyphenyl) ethyl acetate, 3,4-DHPEA-AC, 4-(2-(Acetyloxy)ethyl)-1,2-benzenediol, 4-(Acetoxyethyl)-1,2-dihydroxybenzene, Hydroxytyrosol acetate |
| Compound Name | Hydroxytyrosol Acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.015095257142857 |
| Inchi | InChI=1S/C10H12O4/c1-7(11)14-5-4-8-2-3-9(12)10(13)6-8/h2-3,6,12-13H,4-5H2,1H3 |
| Smiles | CC(=O)OCCC1=CC(=C(C=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sparganium Stoloniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all