3-Hydroxybisabola-1,10-dien-9-one
PubChem CID: 14633004
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| Compound Synonyms | 3-Hydroxybisabola-1,10-dien-9-one, 129673-86-5, (6S)-6-[(1R,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one, 4-Hydroxybisabola-2,10-dien-9-one, AKOS040761098, CS-0149025 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | 4-hydroxybisabola-2,10-dien-9-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 4-hydroxybisabola-2,10-dien-9-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-hydroxybisabola-2,10-dien-9-one can be found in turmeric, which makes 4-hydroxybisabola-2,10-dien-9-one a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S)-6-[(1R,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O2 |
| Inchi Key | OZDOAMOSJAOPRV-GUTXKFCHSA-N |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3-Hydroxybisabola-1,10-dien-9-one |
| Kingdom | Organic compounds |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C15H24O2/c1-11(2)9-14(16)10-12(3)13-5-7-15(4,17)8-6-13/h5,7,9,12-13,17H,6,8,10H2,1-4H3/t12-,13+,15-/m0/s1 |
| Smiles | C[C@@H](CC(=O)C=C(C)C)[C@H]1CC[C@@](C=C1)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:fooddb_chem_all