| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:10:56 UTC |
|---|
| Update date | 2015-07-20 23:02:48 UTC |
|---|
| Primary ID | FDB013829 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Retinol acetate |
|---|
| Description | Retinol acetate, also known as dagravit a forte or retinit, belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Based on a literature review a small amount of articles have been published on Retinol acetate. |
|---|
| CAS Number | 127-47-9 |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C22H32O2 |
|---|
| IUPAC name | (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate |
|---|
| InChI Identifier | InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+ |
|---|
| InChI Key | QGNJRVVDBSJHIZ-AQDFTDIISA-N |
|---|
| Isomeric SMILES | CC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C |
|---|
| Average Molecular Weight | 328.4883 |
|---|
| Monoisotopic Molecular Weight | 328.240230268 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Retinoids |
|---|
| Direct Parent | Retinoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Retinoid skeleton
- Diterpenoid
- Fatty alcohol ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
|
|---|
| Molecular Framework | Aliphatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Biological location: Source: |
|---|
| Process | Naturally occurring process: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Retinol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0296-5093000000-8a2656ef2c077328e38f | Spectrum | | Predicted GC-MS | Retinol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ou-2796000000-23d5fa3ded24cf2ce558 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-2950000000-dc56b7700cd91e30e27d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k9i-6920000000-2578e6a08463cf407b9b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-6039000000-618d8d46781b79401e66 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9021000000-4cad6dce9bbe94145459 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9130000000-c8a144164e2f0c5636c7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-0981000000-a7412f9b0e05f4062d0b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014s-1920000000-ab62a6b9b4a492105a56 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01bc-3900000000-7697ca2ae21235413e69 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9001000000-89d40b95496b5ff7b4c9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-8f334a5ed9affcdc8cee | 2021-09-24 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 8421459 |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 10245972 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | 32095 |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB35185 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | JHQ00-R:JHQ01-S |
|---|
| EAFUS ID | 3861 |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
