Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:33 UTC |
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Update date | 2019-11-26 02:58:03 UTC |
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Primary ID | FDB002855 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one |
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Description | (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one. |
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CAS Number | 79421-76-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H24O2 |
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IUPAC name | (6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-4-one |
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InChI Identifier | InChI=1S/C15H24O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,16H,5-6,9,11H2,1-4H3/b13-8+,14-7+ |
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InChI Key | VCXVMWVWGVWZPY-CCLLZULESA-N |
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Isomeric SMILES | CC(C)=CC(=O)C\C(C)=C\CC\C(C)=C\CO |
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Average Molecular Weight | 236.3499 |
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Monoisotopic Molecular Weight | 236.177630012 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Fatty alcohol
- Fatty acyl
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Ketone
- Primary alcohol
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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 | (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ul9-9740000000-b6f4a84750e10641d99a | Spectrum | Predicted GC-MS | (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-025l-9550000000-74359f715cb40e57df13 | Spectrum | Predicted GC-MS | (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one, 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 | splash10-014r-1490000000-725b3d3f06c8cee83ba2 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-6930000000-5ca45ceaf12b13bc6529 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvi-9400000000-37555a8099405b24aad0 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-6a0a5b1e24378ae6e690 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-5390000000-1c1763e4f179950e262e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9410000000-8a7c55d19caea3be3a13 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1190000000-822031d72213fbef7788 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001a-5890000000-4d14c7f1b868b48b1f6e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01pk-9500000000-3799682da972fe53dd38 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fs9-4940000000-47505850ca928b078eae | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053s-9710000000-eac1c77758621b966a91 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apl-9500000000-82c2c9200f67c8f2611a | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30776860 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB30891 |
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CRC / DFC (Dictionary of Food Compounds) ID | COB01-T:COC15-F |
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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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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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