(3R)-hydroxy-beta-ionone
PubChem CID: 11127505
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| Compound Synonyms | (3R)-hydroxy-beta-ionone, 50281-38-4, (3R)-3-Hydroxy-beta-ionone, (E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one, (3R)-3-Hydroxy-?-ionone, Apo-9-zeaxanthinone, (3E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one, (R,E)-4-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one, 3-Hydroxy-b-ionone, SCHEMBL10451761, CHEBI:53173, DTXSID80456187, Q27123998 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Description | Apo-9-zeaxanthinone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Apo-9-zeaxanthinone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-9-zeaxanthinone can be found in a number of food items such as red bell pepper, yellow bell pepper, green bell pepper, and pepper (c. annuum), which makes apo-9-zeaxanthinone a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C13H20O2 |
| Inchi Key | HFRZSVYKDDZRQY-MVIFTORASA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-Hydroxy-b-ionone, 3-Hydroxy-β-ionone, (3E)-4-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, (3E)-4-[(4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one, (3R)-3-Hydroxy-beta-ionone, (3R)-3-Hydroxy-β-ionone, (R)-(-)-3-Hydroxy-beta-ionone, (R)-(-)-3-Hydroxy-β-ionone, (R)-3-Hydroxy-beta-ionone, (R)-3-Hydroxy-β-ionone, 3beta-Hydroxymegastigma-5,7-dien-9-one, 3Β-hydroxymegastigma-5,7-dien-9-one, Apo-9-zeaxanthinone, 3-Hydroxy-beta-ionone |
| Compound Name | (3R)-hydroxy-beta-ionone |
| Kingdom | Organic compounds |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all