CID 193669
PubChem CID: 193669
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| Compound Synonyms | GBA08290, Q27121323 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Description | (2e)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid, also known as trans-2,3-dihydroxycinnamate or (2e)-3-(2,3-dihydroxyphenyl)acrylate, 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 (2e)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). (2e)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid exists in all living organisms, ranging from bacteria to humans. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,3-dihydroxyphenyl)prop-2-enoic acid |
| Nih Violation | True |
| Class | Cinnamic acids and derivatives |
| Xlogp | 1.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C9H8O4 |
| Inchi Key | SIUKXCMDYPYCLH-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,3-Dihydroxycinnamic acid, Anthenobilic acid, (2e)-3-(2,3-Dihydroxyphenyl)acrylate, (2e)-3-(2,3-Dihydroxyphenyl)acrylic acid, ADPribose 2'-phosphate, APX, trans-2,3-Dihydroxycinnamate, trans-2,3-Dihydroxycinnamic acid |
| Substituent Name | Hydroxycinnamic acid, Coumaric acid or derivatives, Cinnamic acid, Phenylpropene, Styrene, 1,2-diphenol, Phenol, Benzenoid, Monocyclic benzene moiety, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | CID 193669 |
| Kingdom | Organic compounds |
| Exact Mass | 180.042 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 180.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 180.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12) |
| Smiles | C1=CC(=C(C(=C1)O)O)C=CC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all