Octadecyl ferulate
PubChem CID: 5320256
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| Compound Synonyms | Octadecyl ferulate, 64190-81-4, octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octadecyl ester, CHEMBL1669148, SCHEMBL23861277, SCHEMBL26112089, OCTADECYL (E)-3-(4-HYDROXY-3-METHOXY-PHENYL)PROP-2-ENOATE |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Description | Octadecyl ferulate 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. Octadecyl ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Octadecyl ferulate can be found in potato, which makes octadecyl ferulate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q9ES14 |
| Iupac Name | octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 10.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C28H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SESLBPIXVOYQJJ-LSDHQDQOSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -6.826 |
| Rotatable Bond Count | 21.0 |
| Logd | 4.451 |
| Synonyms | Octadecyl ferulic acid |
| Compound Name | Octadecyl ferulate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -8.0842164 |
| Inchi | InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+ |
| Smiles | CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Acridocarpus Vivy (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Splendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Syneilesis Palmata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Uncaria Donisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all