2-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
PubChem CID: 69968525
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| Compound Synonyms | cis-p-Coumaroyltartaric acid, cis-coutaric acid, SCHEMBL7042438 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Description | Constituent of grapes and wines. cis-Coutaric acid is found in alcoholic beverages, fruits, and common grape. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Nih Violation | False |
| Class | Cinnamic acids and derivatives |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C13H12O8 |
| Inchi Key | INYJZRKTYXTZHP-UTCJRWHESA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | cis-Coutaric acid, cis-p-Coumaroyltartaric acid, cis-Coutarate, cis-P-Coumaroyltartaric acid, 2-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioate |
| Compound Name | 2-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Kingdom | Organic compounds |
| Exact Mass | 296.053 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 296.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 296.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3- |
| Smiles | C1=CC(=CC=C1/C=C\C(=O)OC(C(C(=O)O)O)C(=O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumaric acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all