14-Hydroxycaryophyllene oxide
PubChem CID: 155791
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| Compound Synonyms | 14-Hydroxycaryophyllene oxide, 73510-14-2, (4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)methanol, 4,12-Dimethyl-9-methylene-5-oxatricyclo(8.2.0.0(4,6))dodecane-12-methanol, 5-Oxatricyclo(8.2.0.0(4,6))dodecane-12-methanol, 4,12-dimethyl-9-methylene-, Hydroxycaryophyllene, DTXSID00994273, (4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0~4,6~]dodecan-12-yl)methanol |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Hydroxycaryophyllene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Hydroxycaryophyllene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hydroxycaryophyllene can be found in fig, which makes hydroxycaryophyllene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)methanol |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O2 |
| Inchi Key | XLKXIWMHACWINL-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | [1R-(1R*,4R*,6R*,10S*,12R*)]-4,12-Dimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane-12-methanol, 14-hydroxycaryophyllene Oxide |
| Compound Name | 14-Hydroxycaryophyllene oxide |
| Kingdom | Organic compounds |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C15H24O2/c1-10-4-5-13-15(3,17-13)7-6-12-11(10)8-14(12,2)9-16/h11-13,16H,1,4-9H2,2-3H3 |
| Smiles | CC12CCC3C(CC3(C)CO)C(=C)CCC1O2 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all