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 13:59:27 UTC |
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Update Date | 2021-09-26 23:08:43 UTC |
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HMDB ID | HMDB0254612 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methyl retinoate |
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Description | Methyl retinoate belongs to the class of organic compounds known as retinoid esters. These are ester derivatives of retinoic acid. These are obtained by formal condensation of the hydroxy group of retinol with the carboxy group of any carboxylic acid. Based on a literature review very few articles have been published on Methyl retinoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl retinoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl retinoate 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 | COC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3 |
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Synonyms | Value | Source |
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Methyl retinoic acid | Generator | Methyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid | HMDB |
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Chemical Formula | C21H30O2 |
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Average Molecular Weight | 314.469 |
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Monoisotopic Molecular Weight | 314.224580206 |
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IUPAC Name | methyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate |
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Traditional Name | methyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C |
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InChI Identifier | InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3 |
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InChI Key | SREQLAJQLXPNMC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as retinoid esters. These are ester derivatives of retinoic acid. These are obtained by formal condensation of the hydroxy group of retinol with the carboxy group of any carboxylic acid. |
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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 | Retinoid esters |
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Alternative Parents | |
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Substituents | - Retinoid ester
- Diterpenoid
- Fatty acid ester
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Organic oxide
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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