5-Hydroxy-4-methoxybisabola-2,10-dien-9-one
PubChem CID: 14633008
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| Compound Synonyms | 5-Hydroxy-4-methoxybisabola-2,10-dien-9-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | XQXANAYBQDKOBU-XRGAULLZSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | 5-Hydroxy-4-methoxybisabola-2,10-dien-9-one |
| Kingdom | Organic compounds |
| Description | 5-hydroxy-4-methoxybisabola-2,10-dien-9-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 5-hydroxy-4-methoxybisabola-2,10-dien-9-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxy-4-methoxybisabola-2,10-dien-9-one can be found in turmeric, which makes 5-hydroxy-4-methoxybisabola-2,10-dien-9-one a potential biomarker for the consumption of this food product. |
| Exact Mass | 266.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.188 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.38 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one |
| Total Atom Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12-,13+,15-,16-/m0/s1 |
| Smiles | C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)OC)O |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Sesquiterpenoids |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Molecular Formula | C16H26O3 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:fooddb_chem_all