Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:48:28 UTC |
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Update Date | 2016-11-09 01:21:19 UTC |
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Accession Number | CHEM035484 |
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Identification |
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Common Name | 12-Keto-tetrahydro-leukotriene B4 |
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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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(5S,6E,8E)-5-Hydroxy-12-oxoicosa-6,8-dienoate | Generator |
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Chemical Formula | C20H34O4 |
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Average Molecular Mass | 338.488 g/mol |
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Monoisotopic Mass | 338.246 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (5S,6E,8E)-5-hydroxy-12-oxoicosa-6,8-dienoic acid |
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Traditional Name | (5S,6E,8E)-5-hydroxy-12-oxoicosa-6,8-dienoic acid |
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SMILES | [H]\C(CCC(=O)CCCCCCCC)=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(O)CCCC(O)=O |
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InChI Identifier | InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,15-11+/t19-/m1/s1 |
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InChI Key | RRTYEHFGQWNQKK-OPGBUTANSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids. |
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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 | Eicosanoids |
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Direct Parent | Other hydroxyeicosapolyenoic acids |
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Alternative Parents | |
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Substituents | - Hydroxyeicosapolyenoic acid
- Long-chain fatty acid
- Keto fatty acid
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Ketone
- 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 | splash10-0fk9-0019000000-b020d69ef791a3474407 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0hbc-4595000000-2ce01873711f106a0045 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9650000000-1bf9f9af2f93c63a255c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0019000000-7581ef598d01fcad72b0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0670-2569000000-affbea9c14a6bd73d7b0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9620000000-e99d688d13888f06c240 | 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 | Not Available |
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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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