(E)-1-(4-Hydroxy-3-methoxyphenyl)hexadec-4-en-3-one
PubChem CID: 9975813
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| Compound Synonyms | [12]-Shogaol, (E)-1-(4-Hydroxy-3-methoxyphenyl)hexadec-4-en-3-one, trans-12-Shogaol, (E)-[12]-Shogaol, CHEMBL24703, CHEBI:230991, WCQFXNQALHURHS-BUHFOSPRSA-N, 4-Hexadecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-, 4-Hexadecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (E)- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Description | [12]-shogaol is a member of the class of compounds known as shogaols. Shogaols are ginger derivatives containing a shogaol moiety, which consists of a benzene ring bearing a dec-4-en-3-one moiety, a methoxyphenyl group, a hydroxyl group and at positions 1, 3, and 4, respectively. [12]-shogaol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [12]-shogaol can be found in ginger, which makes [12]-shogaol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4-hydroxy-3-methoxyphenyl)hexadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Xlogp | 6.9 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Molecular Formula | C23H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCQFXNQALHURHS-BUHFOSPRSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -5.086 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.754 |
| Compound Name | (E)-1-(4-Hydroxy-3-methoxyphenyl)hexadec-4-en-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -5.817304830769231 |
| Inchi | InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(24)17-15-20-16-18-22(25)23(19-20)26-2/h13-14,16,18-19,25H,3-12,15,17H2,1-2H3/b14-13+ |
| Smiles | CCCCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Shogaols |
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