2-O-p-Coumaroylhydroxycitric acid
PubChem CID: 131752858
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| Compound Synonyms | 2-O-p-Coumaroylhydroxycitric acid, CHEBI:175529, 2-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Zea mays (sweet corn). 2-O-p-Coumaroylhydroxycitric acid is found in cereals and cereal products, fats and oils, and corn. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid |
| Nih Violation | True |
| Class | Cinnamic acids and derivatives |
| Xlogp | -0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C15H14O10 |
| Inchi Key | ZHUVVSHTKJAVQB-ZZXKWVIFSA-N |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | 2-O-p-Coumaroylhydroxycitric acid, 2-O-p-Coumaroylhydroxycitrate, 2-Hydroxy-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylate |
| Compound Name | 2-O-p-Coumaroylhydroxycitric acid |
| Kingdom | Organic compounds |
| Exact Mass | 354.059 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.059 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 354.26 |
| 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/C15H14O10/c16-9-4-1-8(2-5-9)3-6-11(19)25-12(13(20)21)15(24,14(22)23)7-10(17)18/h1-6,12,16,24H,7H2,(H,17,18)(H,20,21)(H,22,23)/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumaric acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all