4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
PubChem CID: 5280662
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| Compound Synonyms | 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one, 4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one, 15764-81-5, 2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-, (6R)-6-hydroxy-3-oxo-alpha-ionone, (Rac)-Dehydrovomifoliol, 6-Hydroxy-4,7-megastigmadiene-3,9-dione, 4-Hydroxy-3,5,5-trimethyl-4-[3-oxo-1-butenyl]-2-cyclohexen-1-one, SCHEMBL11614056, SCHEMBL18058614, CHEBI:18429, PBI 344, JJRYPZMXNLLZFH-AATRIKPKSA-N, DTXSID101150235, HY-N11060, (+/-)-6-Hydroxy-3-oxo-alpha-ionone, NCGC00386113-01, C04223, (6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione, Q27103073, 2-Cyclohexen-1-one-4-ol, 3,5,5-trimethyl-4-(3-oxo-1-butenyl), 4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-butenyl]-2-cyclohexen-1-one, 4-Hydroxy-4-(3-oxo-1-butenyl)-3,5,5-trimethylcyclohex-2-en-1-one, 4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-one |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Isolated from rice husks (Oryza sativa L. cv Koshihikari). Dehydrovomifoliol is found in tea, cereals and cereal products, and common grape. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 0.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C13H18O3 |
| Inchi Key | JJRYPZMXNLLZFH-AATRIKPKSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | (+/-)-6-hydroxy-3-oxo-a-ionone, (+/-)-6-hydroxy-3-oxo-alpha-ionone, (+/-)-6-hydroxy-3-oxo-α-ionone, (6R)-6-hydroxy-3-oxo-alpha-ionone, (6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione, (6S)-6-hydroxy-3-oxo-alpha-ionone, (6S)-dehydrovomifoliol, 6-Hydroxy-3-oxo-a-ionone, 6-Hydroxy-3-oxo-alpha-ionone, 6-Hydroxy-3-oxo-α-ionone, 6-Hydroxy-4,7-megastigmadiene-3,9-dione, Dehydrovomifoliol, (6Rs)-6-Hydroxy-9-apo-epsilon-carotene-3,9-dione, (6R)-6-Hydroxy-3-oxo-alpha-ionone, (6S)-6-Hydroxy-3-oxo-alpha-ionone, (6S)-Dehydrovomifoliol |
| Compound Name | 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 222.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.28 |
| 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/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ |
| Smiles | CC1=CC(=O)CC(C1(/C=C/C(=O)C)O)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all