| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-05-07 18:36:14 UTC |
|---|
| Update date | 2019-11-26 03:21:35 UTC |
|---|
| Primary ID | FDB030091 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | (2-trans-6-trans)-farnesoate |
|---|
| Description | (2-trans-6-trans)-farnesoate, also known as (2e,6e)-farnesoic acid or trans,trans-farnesoic acid, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units (2-trans-6-trans)-farnesoate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (2-trans-6-trans)-farnesoate can be found in a number of food items such as chinese water chestnut, wasabi, adzuki bean, and garden onion (variety), which makes (2-trans-6-trans)-farnesoate a potential biomarker for the consumption of these food products. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C15H23O2 |
|---|
| IUPAC name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate |
|---|
| InChI Identifier | InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ |
|---|
| InChI Key | WJHFZYAELPOJIV-IJFRVEDASA-M |
|---|
| Isomeric SMILES | [H]\C(CC\C(C)=C(/[H])C([O-])=O)=C(\C)CCC=C(C)C |
|---|
| Average Molecular Weight | 235.348 |
|---|
| Monoisotopic Molecular Weight | 235.170353561 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Sesquiterpenoids |
|---|
| Direct Parent | Sesquiterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Medium-chain fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Unsaturated fatty acid
- Fatty acyl
- Fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Organic anion
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000f-0970000000-448d8f7e33890672f2dc | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0950000000-1eac6610fd7ca0af0fd3 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00bc-1920000000-006da47fc416f84171a0 | 2019-02-23 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
