| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 06:43:03 UTC |
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| Update Date | 2016-11-09 01:21:23 UTC |
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| Accession Number | CHEM035846 |
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| Identification |
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| Common Name | 10-Nitrolinoleic acid |
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| Class | Small Molecule |
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| Description | |
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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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| (9Z)-10-Nitrooctadeca-9,12-dienoate | Generator |
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| Chemical Formula | C18H31NO4 |
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| Average Molecular Mass | 325.449 g/mol |
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| Monoisotopic Mass | 325.225 g/mol |
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| CAS Registry Number | 774603-04-2 |
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| IUPAC Name | (9Z,12E)-10-nitrooctadeca-9,12-dienoic acid |
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| Traditional Name | (9Z,12E)-10-nitrooctadeca-9,12-dienoic acid |
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| SMILES | [H]C(CCCCC)=C([H])C\C(=C(/[H])CCCCCCCC(O)=O)N(=O)=O |
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| InChI Identifier | InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/b11-8+,17-15- |
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| InChI Key | LELVHAQTWXTCLY-YWUIXMTJSA-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
- Nitro fatty acid
- Unsaturated fatty acid
- Fatty acid
- Organic nitro compound
- C-nitro compound
- Carboxylic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxoazanium
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic salt
- Organic cation
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-0a4i-0039000000-a0145ec33f7a3be2829d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-3963000000-4bc38e5caff58289728c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06rf-9240000000-7a914779c42fa416910d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05fr-0109000000-30e8f320a0693166640b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0600-0936000000-5a28718ffca2d1ea0d3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9320000000-6f461338a4c012622218 | 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 | Not Available |
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| PubChem Compound ID | 20849240 |
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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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