Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 17:14:07 UTC |
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Update Date | 2016-11-09 01:22:05 UTC |
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Accession Number | CHEM039502 |
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Identification |
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Common Name | 9,10-DiHODE |
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Class | Small Molecule |
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Description | Not Available |
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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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(12E,15E)-9,10-Dihydroxyoctadeca-12,15-dienoate | Generator | 9,10-Dihydroxy-12,15-octadecadienoate | Generator |
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Chemical Formula | C18H32O4 |
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Average Molecular Mass | 312.450 g/mol |
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Monoisotopic Mass | 312.230 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (12E,15E)-9,10-dihydroxyoctadeca-12,15-dienoic acid |
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Traditional Name | (12E,15E)-9,10-dihydroxyoctadeca-12,15-dienoic acid |
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SMILES | [H]\C(CC)=C(\[H])C\C([H])=C(/[H])CC(O)C(O)CCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3+,10-7+ |
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InChI Key | QRHSEDZBZMZPOA-YZQQHVNFSA-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
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- 1,2-diol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | splash10-0002-0192000000-bc04868e56e60e1f4018 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054k-8950000000-b0e3d27f49655c46d90d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kv4-9200000000-9abe4a157394e25b472f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0059000000-f694928c4183a5f33b78 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06rf-0952000000-0b2b612d68992cdbb8d9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-6900000000-43602fb5dc906b588e8b | 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 | 101690151 |
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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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