| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-06-25 21:54:17 UTC |
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| Update Date | 2020-06-04 21:27:37 UTC |
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| MCDB ID | BMDB0062149 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 12E, 14E-Octadecadienoic acid |
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| Description | 12E, 14E-Octadecadienoic acid, also known as 12e, 14e-octadecadienoate, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. 12E, 14E-Octadecadienoic acid is possibly soluble (in water) and a weakly acidic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (12E,14E)-Octadeca-12,14-dienoate | Generator | | 12E, 14E-Octadecadienoate | Generator |
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| Chemical Formula | C18H32O2 |
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| Average Molecular Weight | 280.452 |
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| Monoisotopic Molecular Weight | 280.24023027 |
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| IUPAC Name | (12E,14E)-octadeca-12,14-dienoic acid |
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| Traditional Name | (12E,14E)-octadeca-12,14-dienoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(CCC)=C(\[H])/C(/[H])=C(\[H])CCCCCCCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-7H,2-3,8-17H2,1H3,(H,19,20)/b5-4+,7-6+ |
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| InChI Key | NLGIQISOWDWGRJ-YTXTXJHMSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Lineolic acids and derivatives |
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| Direct Parent | Lineolic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Octadecanoid
- Long-chain fatty acid
- Fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| | Spectrum Type | Description | Splash Key | Deposition Date | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-f1bcd454df3ee3746ec6 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03l9-5490000000-9de5a348483b18b07ff8 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016u-7920000000-22b8935b66d3b7d8296b | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-f1e9e4b543f7d4f48bf8 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ti-0090000000-8c613a841d1ad116b825 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9130000000-6cca83062a85d528cb3f | 2019-02-23 | View Spectrum |
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| Concentrations |
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| Detected but not Quantified | Not Applicable | | | details |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 18356448 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| General References | - Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.
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