(1R,5R,6R)-6-Methyl-2-methylene-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]heptane
PubChem CID: 21587486
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| Compound Synonyms | cis-beta-Bergamotene, 55123-21-2, (1R,5R,6R)-6-Methyl-2-methylene-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]heptane, DB-309650 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Cis-beta-bergamotene can be found in carrot and wild carrot, which makes cis-beta-bergamotene a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Molecular Formula | C15H24 |
| Inchi Key | DGZBGCMPRYFWFF-RBSFLKMASA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | cis-b-Bergamotene, cis-Β-bergamotene |
| Compound Name | (1R,5R,6R)-6-Methyl-2-methylene-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]heptane |
| Kingdom | Organic compounds |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1 |
| Smiles | CC(=CCC[C@@]1([C@@H]2CCC(=C)[C@H]1C2)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all