| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 05:45:16 UTC |
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| Update Date | 2016-11-09 01:21:18 UTC |
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| Accession Number | CHEM035422 |
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| Identification |
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| Common Name | Leukotriene E3 |
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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 | Not Available |
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| Chemical Formula | C23H39NO5S |
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| Average Molecular Mass | 441.630 g/mol |
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| Monoisotopic Mass | 441.255 g/mol |
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| CAS Registry Number | 79494-05-6 |
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| IUPAC Name | (5S,6R,7E,9E,11E)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid |
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| Traditional Name | (5S,6R,7E,9E,11E)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid |
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| SMILES | [H]\C(CCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(SC[C@]([H])(N)C(O)=O)[C@@]([H])(O)CCCC(O)=O |
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| InChI Identifier | InChI=1S/C23H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1 |
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| InChI Key | KRTWHKZMWCZCIK-IDDWLGEJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. |
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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 | Hydroxyeicosatrienoic acids |
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| Alternative Parents | |
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| Substituents | - Hydroxyeicosatrienoic acid
- Long-chain fatty acid
- L-cysteine-s-conjugate
- Cysteine or derivatives
- L-alpha-amino acid
- Alpha-amino acid or derivatives
- Alpha-amino acid
- Thia fatty acid
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Amino acid
- Secondary alcohol
- Amino acid or derivatives
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- 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 | splash10-05i0-1006900000-561084e1c95e0584de51 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0077-2629200000-97861a43d70e4a6f80c1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00bl-8139000000-bb833ddd51dbd9261eff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-006x-0206900000-1104f81b48b60d56a0fd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-1329000000-551e21502df8833c7b09 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9311000000-5d0c7d05d8ec240850b4 | 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 | 50987899 |
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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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