CID 53439065
PubChem CID: 53439065
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| Compound Synonyms | sesquithujene, DB-263278, 5-(1,5-Dimethyl-4-hexenyl)-2-methylbicyclo[3.1.0]hex-2-ene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Isolated from Zingiber officinale (ginger). Sesquithujene is found in sweet basil, herbs and spices, and ginger. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24 |
| Inchi Key | UCQHFDKBUHCAFR-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Sesquithujene, 7-Epi-sesquithujene |
| Compound Name | CID 53439065 |
| 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)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3 |
| Smiles | CC1=CCC2(C1C2)C(C)CCC=C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all