Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:05:48 UTC |
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Update Date | 2016-11-09 01:22:22 UTC |
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Accession Number | CHEM040962 |
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Identification |
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Common Name | 16,18-Oxo-18-CoA-dinor-LTE4 |
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Class | Small Molecule |
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Description | 16,18-oxo-18-CoA-dinor-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. |
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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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CoA-18-COOH-16-oxo-Dinor-lte(,4) | HMDB | coenzyme A-18-COOH-16-oxo-Dinor-lte(,4) | HMDB | 6-[(2-Amino-2-carboxyethyl)sulfanyl]-18-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-5-hydroxy-16,18-dioxooctadeca-7,9,11-trienoate | HMDB | 6-[(2-Amino-2-carboxyethyl)sulphanyl]-18-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-5-hydroxy-16,18-dioxooctadeca-7,9,11-trienoate | HMDB | 6-[(2-Amino-2-carboxyethyl)sulphanyl]-18-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-5-hydroxy-16,18-dioxooctadeca-7,9,11-trienoic acid | HMDB |
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Chemical Formula | C42H61N8O23P3S2 |
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Average Molecular Mass | 1203.025 g/mol |
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Monoisotopic Mass | 1202.250 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 6-[(2-amino-2-carboxyethyl)sulfanyl]-18-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-hydroxy-16,18-dioxooctadeca-7,9,11-trienoic acid |
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Traditional Name | 6-[(2-amino-2-carboxyethyl)sulfanyl]-18-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-hydroxy-16,18-dioxooctadeca-7,9,11-trienoic acid |
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SMILES | O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N |
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InChI Identifier | InChI=1S/C42H65N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-24,26-29,34-36,40,52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)/p-4/b4-3-,7-5+,13-9+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1 |
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InChI Key | IPTNGKBINTWILB-MOGVCQQGSA-J |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 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 acyl thioesters |
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Direct Parent | Long-chain 3-oxoacyl CoAs |
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Alternative Parents | |
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Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Ribonucleoside 3'-phosphate
- Pentose phosphate
- Pentose-5-phosphate
- Octadecanoid
- Long-chain fatty acid
- Cysteine or derivatives
- Glycosyl compound
- N-glycosyl compound
- Alpha-amino acid
- Alpha-amino acid or derivatives
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Hydroxy fatty acid
- Monoalkyl phosphate
- Thia fatty acid
- Fatty acid
- Imidolactam
- Dicarboxylic acid or derivatives
- Alkyl phosphate
- 1,3-dicarbonyl compound
- Monosaccharide
- N-substituted imidazole
- Organic phosphoric acid derivative
- Unsaturated fatty acid
- Phosphoric acid ester
- Pyrimidine
- Oxolane
- Heteroaromatic compound
- Azole
- Imidazole
- Thiocarboxylic acid ester
- Amino acid
- Secondary alcohol
- Carbothioic s-ester
- Ketone
- Amino acid or derivatives
- Thiocarboxylic acid or derivatives
- Carboximidic acid
- Thioether
- Azacycle
- Oxacycle
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Dialkylthioether
- Organooxygen compound
- Organic nitrogen compound
- Primary amine
- Carbonyl group
- Alcohol
- Organonitrogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organic oxygen compound
- Organic oxide
- Primary aliphatic amine
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | splash10-000i-1900010100-79b3322edb0aa5aea982 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900122100-3ebece831e34faf64fe9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1900010100-22df350ad990dac7eae3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05nr-2910221200-030a6d40446a459be68f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-3900110000-7abd2525ecf3b325b466 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057r-6900100000-52b1ca79ca4aa79e5ac9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-9400000002-64bbaad5a8394e42020f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4900000002-02c1b0178944edc9f97e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-1310402900-ff208c9111c546d91c9e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0pb9-1960000000-a87de320b15a00f3e02b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-3901000000-e3b259ede78cf714c2d7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zi9-9801200000-e668365d66daae998766 | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | 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 | HMDB0012594 |
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FooDB ID | FDB029139 |
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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 | 18-DIAZACYCLOTETRADECANE-29-DIONE |
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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 | 76043764 |
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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 | |
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