3-(2,3,4-Trihydroxy-phenyl)-acrylic acid
PubChem CID: 21889163
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| Compound Synonyms | 13058-13-4, 3-(2,3,4-TRIHYDROXY-PHENYL)-ACRYLIC ACID, (E)-3-(2,3,4-TRIHYDROXYPHENYL)PROP-2-ENOIC ACID, 2-Propenoic acid, 3-(2,3,4-trihydroxyphenyl)-, (E)-3-(2,3,4-Trihydroxyphenyl)acrylic acid, 2,3,4-TRIHYDROXYCINNAMIC ACID, 3-(2,3,4-TRIHYDROXYPHENYL)PROP-2-ENOIC ACID, MFCD03002815, 3-(2,3,4-trihydroxyphenyl)acrylic acid, SCHEMBL89143, SCHEMBL89145, (2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid, CHEBI:229988, AKOS006276066, FT75000, AS-50442, CS-0055703, P10242, EN300-1830887 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | RHGWNBSOWGUGPA-DUXPYHPUSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Compound Name | 3-(2,3,4-Trihydroxy-phenyl)-acrylic acid |
| Description | Hydroxycaffeic acid, also known as hydroxycaffeate, is a member of the class of compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Hydroxycaffeic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Hydroxycaffeic acid can be found in olive, which makes hydroxycaffeic acid a potential biomarker for the consumption of this food product. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.037 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 196.16 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -1.7516224571428571 |
| Inchi | InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+ |
| Smiles | C1=CC(=C(C(=C1/C=C/C(=O)O)O)O)O |
| Xlogp | 0.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C9H8O5 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients