Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:35:28 UTC |
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Update Date | 2021-09-26 22:57:21 UTC |
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HMDB ID | HMDB0247587 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 9-cis Retinol Acetate |
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Description | 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate 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 very few articles have been published on 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-cis retinol acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-cis Retinol Acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 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 |
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Synonyms | Value | Source |
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3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetic acid | Generator | 9-cis Retinol acetic acid | Generator, HMDB | Dif vitamin a masivo | MeSH, HMDB | Vitamin-a-saar | MeSH, HMDB | all-trans-Retinyl acetate | MeSH, HMDB | Retinol acetate | MeSH, HMDB | 9-cis-Retinyl acetate | MeSH, HMDB | Vitamin a dispersa | MeSH, HMDB | Dagravit a forte | MeSH, HMDB | RetiNit | MeSH, HMDB | Retinol acetate, (9,13-cis)-isomer | MeSH, HMDB | Retinyl acetate | MeSH | Vitamin a acetate | MeSH, HMDB | RETINYL acetic acid | Generator |
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Chemical Formula | C22H32O2 |
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Average Molecular Weight | 328.496 |
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Monoisotopic Molecular Weight | 328.24023027 |
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IUPAC Name | 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate |
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Traditional Name | 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C |
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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 |
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InChI Key | QGNJRVVDBSJHIZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Retinoids |
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Direct Parent | Retinoids |
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Alternative Parents | |
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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
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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