D-Malic acid p-coumarate
PubChem CID: 45359757
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| Compound Synonyms | D-Malic acid p-coumarate, 2-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxybutanedioic acid, 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid, D-Malate p-coumarate, D-Malic acid p-coumaric acid, CHEBI:139431, 2-O-(trans-coumaroyl) malic acid, 149197-99-9 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Description | D-malic acid p-coumarate is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid. D-malic acid p-coumarate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). D-malic acid p-coumarate can be found in lentils, which makes D-malic acid p-coumarate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C13H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVPHNABUSKBIMG-ZZXKWVIFSA-N |
| Fcsp3 | 0.1538461538461538 |
| Rotatable Bond Count | 7.0 |
| Synonyms | D-Malic acid p-coumarate, p-Coumaroyl-D-malic acid, p-Coumaroylmalic acid |
| Compound Name | D-Malic acid p-coumarate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.058 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 280.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 280.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9485384000000001 |
| Inchi | InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients