Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:06:02 UTC |
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Update Date | 2016-11-09 01:22:22 UTC |
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Accession Number | CHEM040966 |
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Identification |
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Common Name | 18(R)-Hydroxy-20-oxo-20-CoA-LTE4 |
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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,6R,7E,9Z,11Z,14Z,18R)-6-{[(2S)-2-amino-2-carboxylatoethyl]sulfanyl}-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid | Generator | (5S,6R,7E,9Z,11Z,14Z,18R)-6-{[(2S)-2-amino-2-carboxylatoethyl]sulphanyl}-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoate | Generator | (5S,6R,7E,9Z,11Z,14Z,18R)-6-{[(2S)-2-amino-2-carboxylatoethyl]sulphanyl}-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid | Generator |
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Chemical Formula | C44H65N8O23P3S2 |
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Average Molecular Mass | 1231.080 g/mol |
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Monoisotopic Mass | 1230.284 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (5S,6R,7E,9Z,11Z,14Z,18R)-6-{[(2S)-2-amino-2-carboxylatoethyl]sulfanyl}-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoate |
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Traditional Name | (5S,6R,7E,9Z,11Z,14Z,18R)-6-{[(2S)-2-amino-2-carboxylatoethyl]sulfanyl}-20-[(2-{[3-({4-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene}amino)-1-oxidopropylidene]amino}ethyl)sulfanyl]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoate |
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SMILES | [H]\C(CC[C@@]([H])(O)CC(=O)SCCN=C([O-])CCN=C([O-])C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@]([H])(O)[C@@]1([H])OP(O)(O)=O)=C(/[H])C\C([H])=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/C44H69N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-31,36-38,42,53-54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)/p-4/b5-3-,8-6-,9-7-,15-11+/t27-,28-,29+,30-,31-,36+,37+,38?,42-/m1/s1 |
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InChI Key | LTGUFAUPEHDXRQ-CPUJWCLISA-J |
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Chemical Taxonomy |
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Classification | Not classified |
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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 | Not Available |
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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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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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