Nookatone
PubChem CID: 20797
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| Compound Synonyms | Nookatone, 91416-23-8, 4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one, Nootkatane, MFCD04974578, (+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one, SCHEMBL309679, DTXSID90859882, CHEBI:172457, 28834-25-5, 4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one, 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one, LS-14435, DB-051400, DS-016226, NS00013048, 4,4a,5,6,7,8-hexahydro-6-isopropenyl-4,4a-dimethyl-2(3h)-naphthalone, 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, 6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone #, 2(3H)-naphthalenone,4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4s,4ar,6s)- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of grapefruit oil and juice. Flavouring ingredient. Nootkatone is found in many foods, some of which are citrus, sweet orange, lime, and lemon. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTOYNNBCKUYIKC-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one, (+)-Nootkatone, 4&beta, H,5&alpha, -Eremophila-1(10),11-dien-2-one, 4&beta, H,5&alpha, -Eremorphila-1(10)11-dien-2-one, 4betaH,5alpha-Eremophila-1(10),11-dien-2-one, 4betaH,5alpha-Eremorphila-1(10)11-dien-2-one, 5,6-Dimethyl-8-isopropenylbicyclo(4.4.0)dec-1-en-3-one, FEMA 3166, Nootkanone, Nootkatane, Nootkatone, (+)-5,6-Dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one, 4BetaH,5alpha-eremophila-1(10),11-dien-2-one, 4BetaH,5alpha-eremorphila-1(10)11-dien-2-one, Nootkatone, (4R-(4alpha,4aalpha,6beta))-isomer |
| Compound Name | Nookatone |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.5595079999999997 |
| Inchi | InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 |
| Smiles | CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all