3,7,7-Trimethyl-11-methylidenespiro[5.5]undec-2-ene
PubChem CID: 29073
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| Compound Synonyms | .beta.-Chamigrene, Chamigrene, 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene, Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene-, (-)-, CHEBI:61744, (S)-isochamigrene, 3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene, WLNGPDPILFYWKF-UHFFFAOYSA-N, DB-065465, Q27131361, 3,7,7-Trimethyl-11-methylenespiro[5.5]undec-2-ene #, Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene-, (R)- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Beta-chamigrene is a member of the class of compounds known as chamigranes. Chamigranes are sesquiterpenoids characterized by a 1,1,5,9-tetramethylspiro[5,5]undecane skeleton, formally obtained by linking the C1-C6 and C6-C11 of farnesane together. They are predominantly isolated from algae. Beta-chamigrene can be found in lovage, which makes beta-chamigrene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLNGPDPILFYWKF-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.608 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.359 |
| Synonyms | &beta, -chamigrene, 3,7,7-Trimethyl-11-methylenespiro[5.5]undec-2-ene, beta-Chamigrene, Chamigren, Chamigrene, Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene-, (-)-, Spiro[5.5]undec-2-ene, 3,7,7-trimethyl-11-methylene-, (R)-, b-Chamigrene, Β-chamigrene, (S)-Isochamigrene, Isochamigrene |
| Compound Name | 3,7,7-Trimethyl-11-methylidenespiro[5.5]undec-2-ene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -4.0491133999999995 |
| Inchi | InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3 |
| Smiles | CC1=CCC2(CC1)C(=C)CCCC2(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Chamigranes |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients