Octacosyl ferulate
PubChem CID: 5743442
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| Compound Synonyms | Octacosyl (E)-ferulate, 101959-37-9, Octacosyl ferulate, Erythrinasinate B, octacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octacosyl ester, (2E)-, 35321-71-2, Cluytyl ferulate, CCRIS 8527, octacosanyl ferulate, Octacosyl(E)-ferulate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octacosyl ester, (E)-, Erythrinasinate B, (E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid octacosyl ester, HY-N3160, AKOS022184826, FS-10076, CS-0023396, F92749, (E)-octacosyl 3-(4-hydroxy-3-methoxyphenyl)acrylate, (E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acidoctacosyl ester, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, octacosyl ester |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Description | Octacosyl 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. Octacosyl ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Octacosyl ferulate can be found in potato, which makes octacosyl ferulate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 16.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C38H66O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIGLOISSVVAGBD-NHQGMKOOSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -7.579 |
| Rotatable Bond Count | 31.0 |
| Logd | 4.94 |
| Synonyms | Octacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, Octacosyl ferulic acid |
| Compound Name | Octacosyl ferulate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.496 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.496 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 586.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -11.675454685714286 |
| Inchi | InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=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 Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lannea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ulva Lactuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all