5-(6-Methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol
PubChem CID: 71444825
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| Compound Synonyms | 56144-27-5, DTXSID80853576, 5-(6-METHYLHEPT-5-EN-2-YL)-2-METHYLIDENECYCLOHEX-3-EN-1-OL, trans-beta-Sesquiphellandrol, DTXCID90804317 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Trans-beta-sesquiphellandrol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Trans-beta-sesquiphellandrol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-beta-sesquiphellandrol can be found in ginger, which makes trans-beta-sesquiphellandrol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNSGLJWOHGSVLW-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 4.0 |
| Synonyms | trans-b-Sesquiphellandrol, trans-Β-sesquiphellandrol |
| Compound Name | 5-(6-Methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -3.5315072 |
| Inchi | InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3 |
| Smiles | CC(CCC=C(C)C)C1CC(C(=C)C=C1)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all