2-Methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one
PubChem CID: 14367556
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| Compound Synonyms | 56485-42-8, DB-261321, 2-Methyl-6-(4-methyl-1,4-cyclohexadien-1-yl)-2-hepten-4-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Turmerone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Turmerone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Turmerone can be found in turmeric, which makes turmerone a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZPYMZUVXJUAQA-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.421 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.493 |
| Synonyms | Tumerone, Turmerone |
| Compound Name | 2-Methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -3.027608 |
| Inchi | InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3 |
| Smiles | CC1=CCC(=CC1)C(C)CC(=O)C=C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all