Guaia-1(10),11-diene
PubChem CID: 520826
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| Compound Synonyms | Guaia-1(10),11-diene, a-Bulnesene, D-Guaiene, bulnesene (alpha-), laquo deltaRaquo -guaiene, laquo deltaRaquo -guaijene, DTXSID00863253, YHAJBLWYOIUHHM-UHFFFAOYSA-N, 3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene, laquo deltaRaquo -guaiene (alpha-bulnesene), laquo deltaRaquo -guaiene (= alpha-bulnesene), 3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene, (z)-1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(prop-1-en-2-yl)azulene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Constituent of guaiac wood oil (Bulnesia sarmienti). alpha-Bulnesene is found in many foods, some of which are pepper (spice), cottonseed, sweet basil, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHAJBLWYOIUHHM-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | &alpha, -bulnesene, «, delta», -guaiene, «, delta», -guaiene (&alpha, -bulnesene), «, delta», -guaiene (= &alpha, -bulnesene), «, delta», -guaijene, a-Bulnesene, d-Guaiene, Delta-guaiene, Guaia-1(10),11-diene, Laquo deltaraquo -guaiene, Laquo deltaraquo -guaiene (= alpha-bulnesene), Laquo deltaraquo -guaiene (alpha-bulnesene), Laquo deltaraquo -guaijene, Α-bulnesene, D-Guaiene, delta-Guaiene, laquo deltaraquo -Guaiene, laquo deltaraquo -Guaiene (= alpha-bulnesene), laquo deltaraquo -Guaiene (alpha-bulnesene), laquo deltaraquo -Guaijene, Guaia-9,11-diene |
| Compound Name | Guaia-1(10),11-diene |
| 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 | -3.9453134 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3 |
| Smiles | CC1CCC2=C(CCC(CC12)C(=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:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all