| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-02 17:44:35 UTC |
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| Update date | 2020-04-02 17:44:36 UTC |
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| Primary ID | FDB097278 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Farnesene-alpha |
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| Description | alpha-farnesene, also known as α-farnesene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-farnesene is possibly neutral. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C54H96O6 |
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| IUPAC name | 3,7,11-trimethyldodeca-1,3,6,10-tetraene |
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| InChI Identifier | InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h16,19,24,26,29-30,35,38,51H,4-15,17-18,20-23,25,27-28,31-34,36-37,39-50H2,1-3H3/b19-16-,26-24-,30-29-,38-35-/t51-/m0/s1 |
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| InChI Key | WKJHFGHOTZEQSN-IBKOZDTASA-N |
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| Isomeric SMILES | [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
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| Average Molecular Weight | 841.356 |
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| Monoisotopic Molecular Weight | 840.720690811 |
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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
- Alkatetraene
- Branched unsaturated hydrocarbon
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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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 | , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0673-9800000000-2417bd57042b291e594e | 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 | splash10-0a4i-3690000000-313b913d532cd4decec1 | 2017-06-28 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pw9-9710000000-078e5a8d7e85822b7c0c | 2017-06-28 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9100000000-3d3f85f913cafb612d5c | 2017-06-28 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-6d4cdcd69849df029e45 | 2017-06-28 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0190000000-e363a25bab51e774a592 | 2017-06-28 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kg9-4900000000-b4cda282a594b52f2539 | 2017-06-28 | 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 | Not Available |
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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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| 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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