Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:11 UTC |
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Update date | 2018-05-28 22:21:54 UTC |
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Primary ID | FDB008672 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate |
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Description | Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate. |
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CAS Number | 101034-51-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C23H28O3 |
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IUPAC name | methyl (2E,4Z,6E,8E,10E,12E,14E,16E)-4,8,13,17-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoate |
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InChI Identifier | InChI=1S/C23H28O3/c1-19(12-8-14-21(3)16-17-23(25)26-5)10-6-7-11-20(2)13-9-15-22(4)18-24/h6-18H,1-5H3/b7-6+,12-8+,13-9+,17-16+,19-10+,20-11+,21-14-,22-15+ |
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InChI Key | JMFNGSBVJBPGQR-IWRWKHRWSA-N |
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Isomeric SMILES | COC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O |
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Average Molecular Weight | 352.4666 |
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Monoisotopic Molecular Weight | 352.203844762 |
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Classification |
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Description | Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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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 | Diterpenoids |
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Direct Parent | Acyclic diterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic diterpenoid
- Octadecanoid
- Fatty aldehyde
- Fatty acid ester
- Fatty acyl
- Alpha,beta-unsaturated aldehyde
- Enal
- Alpha,beta-unsaturated carboxylic ester
- Methyl ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Aldehyde
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-0359000000-17b8b9040bba342d007e | Spectrum | Predicted GC-MS | Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate, 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 | splash10-0fk9-1139000000-d92b0515cfa644005f5e | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06gu-1691000000-aa7da177bcb203ca9794 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05nb-5950000000-913a9a523da4d469b729 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-c1117c17716f0c5458bf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uxr-1019000000-de53a03d209a45bcd5b2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9145000000-2e6da48c8da6852fb798 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0059000000-776aeb67ea085156c3ed | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0lk9-4098000000-e37bc2636a45d41b51b9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0290000000-a0d48b745e82375a01ed | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01c3-0092000000-3e4fbfcddc71c21986ea | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014u-2291000000-4b93860da2dfd9065c8f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3960000000-c84aeb1f836de338287c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9221571 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11046403 |
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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 | HMDB31979 |
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CRC / DFC (Dictionary of Food Compounds) ID | DOV56-U:DOW81-D |
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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 | C00023149 |
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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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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 | Not Available |
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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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