Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:49:38 UTC |
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Update date | 2015-07-21 06:59:37 UTC |
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Primary ID | FDB029067 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | all-trans-5,6-Epoxyretinoic acid |
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Description | all-trans-5,6-Epoxyretinoic acid 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 significant number of articles have been published on all-trans-5,6-Epoxyretinoic acid. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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all-trans-5,6-Epoxy-5,6-dihydroretinoic acid | ChEBI | all-trans-5,6-Epoxy-5,6-dihydroretinoate | Generator | all-trans-5,6-Epoxyretinoate | Generator | 5,6-Epoxy-5,6-dihydro-retinoate | HMDB | 5,6-Epoxy-5,6-dihydro-retinoic acid | HMDB | 5,6-Epoxyretinoic acid, (13-cis)-isomer | MeSH, HMDB | 5,6-Epoxyretinoic acid, sodium salt | MeSH, HMDB | 5,6-Epoxyretinoic acid | MeSH, HMDB | 5,6-Epoxy-5,6-dihydroretinoic acid | HMDB | 5,6-Epoxy-atRA | HMDB | all-trans-5,6-Epoxyretinoic acid | HMDB | 5,6-epoxy-5,6-dihydro-Retinoate | hmdb | 5,6-epoxy-5,6-dihydro-Retinoic acid | hmdb |
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Predicted Properties | |
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Chemical Formula | C20H28O3 |
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IUPAC name | (2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid |
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InChI Identifier | InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+ |
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InChI Key | KEEHJLBAOLGBJZ-WEDZBJJJSA-N |
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Isomeric SMILES | C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(O)=O |
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Average Molecular Weight | 316.4345 |
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Monoisotopic Molecular Weight | 316.203844762 |
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Classification |
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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 | - Retinoic acid
- Diterpenoid
- Retinoid skeleton
- Medium-chain fatty acid
- Branched fatty acid
- Epoxy fatty acid
- Heterocyclic fatty acid
- Oxepane
- Methyl-branched fatty acid
- Unsaturated fatty acid
- Fatty acyl
- Fatty acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Ether
- Oxacycle
- Oxirane
- Dialkyl ether
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | all-trans-5,6-Epoxyretinoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0gb9-9174000000-06301725f04dbf9da5b0 | Spectrum | Predicted GC-MS | all-trans-5,6-Epoxyretinoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9126000000-aaab7da3a75ae7d0ac69 | Spectrum | Predicted GC-MS | all-trans-5,6-Epoxyretinoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-066s-0394000000-5ab9d9f9a6f2942b53fe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-3490000000-ecf50862a1162e1b0ba8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9300000000-801580c3c0c49c76fd08 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0179000000-815f6a20a086d254820b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01b9-1195000000-c470ae42b6bb7613d063 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05a9-6960000000-e311a77eab0f7eeff493 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00rt-0192000000-861041c7dc974b088a42 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0540-0590000000-4f77ff24993914b2af45 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gdu-7910000000-3b294bfc029780e1a389 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0198000000-91d1b99148247a6bd981 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00y0-0971000000-29094eb01d6c33d9ba2e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066r-2932000000-86038457c94d4ed88c27 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4515523 |
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ChEMBL ID | CHEMBL455053 |
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KEGG Compound ID | C16680 |
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Pubchem Compound ID | 5363137 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12451 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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