(1R,5R,6R)-2,6-Dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
PubChem CID: 13889655
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| Compound Synonyms | (1R,5R,6R)-2,6-Dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene, (1R,5R,6R)-rel-2,6-Dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Alpha-cis-bergamotene is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Alpha-cis-bergamotene can be found in allspice, pepper (spice), and star anise, which makes alpha-cis-bergamotene a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMBFCQPIMVLNIU-RBSFLKMASA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 3.0 |
| Synonyms | a-cis-Bergamotene, Α-cis-bergamotene, a-Bourbonene, Α-bourbonene |
| Compound Name | (1R,5R,6R)-2,6-Dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -4.9725133999999995 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m1/s1 |
| Smiles | CC1=CC[C@@H]2C[C@H]1[C@]2(C)CCC=C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Echinops Grijsii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients