[2-Hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 67283061
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL2119037 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Description | 1,3-diferuloylglycerol belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1,3-diferuloylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,3-diferuloylglycerol can be found in common wheat, which makes 1,3-diferuloylglycerol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Class | Cinnamic acids and derivatives |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C23H24O9 |
| Inchi Key | PATJZXBBUQEFOY-UHFFFAOYSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | 2-Hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Compound Name | [2-Hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 444.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 444.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C=CC(=O)OCC(COC(=O)C=CC2=CC(=C(C=C2)O)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all