beta-Cadinol
PubChem CID: 91747493
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| Compound Synonyms | .beta.-Cadinol, DCGIIRVFKWJQME-URGYJCLVSA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | DCGIIRVFKWJQME-URGYJCLVSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | b-Cadinol, Β-cadinol |
| Heavy Atom Count | 16.0 |
| Compound Name | beta-Cadinol |
| Kingdom | Organic compounds |
| Description | Beta-cadinol is also known as β-cadinol. Beta-cadinol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-cadinol can be found in mugwort and sweet basil, which makes beta-cadinol a potential biomarker for the consumption of these food products. |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4R)-1-methyl-6-methylidene-4-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-ol |
| Total Atom Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13?,14?,15+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@](C2C1CC(=C)CC2)(C)O |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Sesquiterpenoids |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Molecular Formula | C15H26O |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all