| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 05:59:55 UTC |
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| Update Date | 2016-11-09 01:21:21 UTC |
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| Accession Number | CHEM035696 |
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| Identification |
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| Common Name | 9-OxoODE |
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| Class | Small Molecule |
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| Description | An oxooctadecadienoic acid that consists of 10E,12E-octadecadienoic acid with the oxo substituent located at position 9. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 9-OxoODE | ChEBI | | 9-Keto-10,12-octadecadienoic acid | MeSH | | 9-oxo-10,12-ODDA | MeSH | | (10E,12E)-9-Oxooctadeca-10,12-dienoate | Generator | | 9-oxo-10,12-Octadecadienoic acid | MeSH | | 9-oxo-10,12-Octadecadienoate | Generator |
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| Chemical Formula | C18H30O3 |
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| Average Molecular Mass | 294.435 g/mol |
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| Monoisotopic Mass | 294.219 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (10E,12E)-9-oxooctadeca-10,12-dienoic acid |
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| Traditional Name | (10E,12E)-9-oxooctadeca-10,12-dienoic acid |
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| SMILES | [H]\C(CCCCC)=C(\[H])/C(/[H])=C(\[H])C(=O)CCCCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ |
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| InChI Key | LUZSWWYKKLTDHU-SIGMCMEVSA-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
- Unsaturated fatty acid
- Fatty acid
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0190000000-60d81d12a11892c6999a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a7j-7980000000-3823b2a9b6b39b8c33f9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05nf-9310000000-8ce74881878c989b74ed | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-fa2d23e4158dbe12aafe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00tg-1790000000-63f9d414f1b592818328 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0c03-7910000000-86f8e1821776b83fd2e6 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 72843 |
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| PubChem Compound ID | 5283011 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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