Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:57:44 UTC |
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Update Date | 2016-11-09 01:22:38 UTC |
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Accession Number | CHEM042296 |
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Identification |
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Common Name | leukotriene-D4 |
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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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(2-{[1-carboxylato-4-hydroxynonadeca-6,8,10-triene-13,14-bis(ylium)-5-yl]sulphanyl}-1-[(carboxylatomethyl)-C-hydroxycarbonimidoyl]ethyl)azanidyl | Generator |
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Chemical Formula | C25H36N2O6S |
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Average Molecular Mass | 492.630 g/mol |
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Monoisotopic Mass | 492.230 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {2-[(1-carboxylato-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl)sulfanyl]-1-[(carboxylatomethyl)carbamoyl]ethyl}azaniumyl |
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Traditional Name | {2-[(1-carboxylato-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl)sulfanyl]-1-(carboxylatomethylcarbamoyl)ethyl}ammonio |
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SMILES | CCCCCC=CCC=CC=CC=CC(SCC([N+])C(=O)NCC([O-])=O)C(O)CCCC([O-])=O |
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InChI Identifier | InChI=1S/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19H2,1H3,(H,27,33)(H,29,30)(H,31,32)/q+1/p-2 |
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InChI Key | QXDUDYBWDBKJSM-UHFFFAOYSA-L |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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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 | Fatty acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Cysteine or derivatives
- Alpha-amino acid or derivatives
- Thia fatty acid
- Hydroxy fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid salt
- Dialkylthioether
- Carboxylic acid derivative
- Sulfenyl compound
- Thioether
- Carboxylic acid
- Alcohol
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic anion
- 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, Negative | splash10-004j-0302900000-6963797c76714052ff80 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016u-2629400000-ec609e6f859615d839c0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-7912000000-fc922da005a3f4bfd549 | 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 | HMDB0304408 |
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FooDB ID | FDB030980 |
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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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