(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
PubChem CID: 73810597
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| Compound Synonyms | 11R,12-Dihydroxyspirovetiv-1(10)-en-2-one, 62574-30-5, (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one, CHEBI:174335, MCA57430, MCA62386, 3-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one, 2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-spiro-[4,5]dec-6-en-8-on, 2-(1,2-DIHYDROXYPROPAN-2-YL)-6,10-DIMETHYLSPIRO[4.5]DEC-6-EN-8-ONE |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Description | (4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units (4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one can be found in potato, which makes (4r,5s,7r,11x)-11,12-dihydroxy-1(10)-spirovetiven-2-one a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O3 |
| Inchi Key | FWLWCLDHPUPCHO-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Substituent Name | Sesquiterpenoid, Tertiary alcohol, Cyclic ketone, Ketone, 1,2-diol, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic homopolycyclic compound |
| Compound Name | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3 |
| Smiles | CC1CC(=O)C=C(C12CCC(C2)C(C)(CO)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all