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 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Is Pains | True |
| Molecular Formula | C9H8O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHGWNBSOWGUGPA-DUXPYHPUSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3-(2,3,4-Trihydroxy-phenyl)-acrylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.037 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 196.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 196.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 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 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients