icosyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 5317019
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Description | Eicosyl ferulate, also known as eicosyl ferulic acid, 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. Eicosyl ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Eicosyl ferulate can be found in potato, which makes eicosyl ferulate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | icosyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Class | Cinnamic acids and derivatives |
| Xlogp | 11.8 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C30H50O4 |
| Inchi Key | UBNJQWYYWIBSGN-GYHWCHFESA-N |
| Rotatable Bond Count | 23.0 |
| Synonyms | Icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, Eicosyl ferulic acid |
| Compound Name | icosyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22- |
| Smiles | CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\C1=CC(=C(C=C1)O)OC |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all