Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:19 UTC |
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Update date | 2019-11-26 03:17:27 UTC |
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Primary ID | FDB019392 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2E,6E,9xi)-Farnesol |
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Description | (2E,6E,9xi)-Farnesol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (2E,6E,9xi)-Farnesol. |
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CAS Number | 79421-77-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H26O2 |
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IUPAC name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,9-diol |
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InChI Identifier | InChI=1S/C15H26O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,15-17H,5-6,9,11H2,1-4H3/b13-8+,14-7+ |
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InChI Key | RAFAKSIGGWRDFJ-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 | 238.3657 |
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Monoisotopic Molecular Weight | 238.193280076 |
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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 | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Fatty alcohol
- Fatty acyl
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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,9xi)-Farnesol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-9830000000-86b387155cdd285e89b8 | Spectrum | Predicted GC-MS | (2E,6E,9xi)-Farnesol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01di-9486000000-e164d67d7dbe40c08ddb | Spectrum | Predicted GC-MS | (2E,6E,9xi)-Farnesol, 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 | splash10-00dr-0390000000-600784de13de75cb4609 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fki-5950000000-7ac1d9e0894872b30419 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pb9-9500000000-e4d73964fdc53992f031 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0190000000-8c9395802a479dbcdbc2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-2590000000-12407bc82cbb9ec83216 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-8920000000-9d066d5b9721ebcd1043 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ei-4930000000-f273e603ef840c3d60d0 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-6910000000-cee4db35cd84b06166e5 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9700000000-a8a2aa8de8e146436ebc | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1090000000-98d3fff4503994ea4b6d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00li-3590000000-03eebee124f5b6988f76 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02gk-7900000000-d716d2427c51aa8270bc | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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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 | HMDB39745 |
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CRC / DFC (Dictionary of Food Compounds) ID | LXH84-E:LXH85-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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