Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 07:14:16 UTC |
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Update Date | 2016-11-09 01:21:26 UTC |
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Accession Number | CHEM036096 |
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Identification |
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Common Name | Hexacosanoyl-CoA |
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Class | Small Molecule |
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Description | Hexacosanoyl-CoA belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. Hexacosanoyl-CoA is possibly soluble (in water) and a strong basic compound (based on its pKa). In cattle, hexacosanoyl-CoA is involved in the metabolic pathway called the Beta oxidation OF very long chain fatty acids pathway. |
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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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26:0 CoA(4-) | HMDB | C26:0-CoA(4-) | HMDB | C26:0-coenzyme A(4-) | HMDB | Cerotoyl-CoA(4-) | HMDB | Cerotoyl-coenzyme A(4-) | HMDB | Hexacosanoyl-coenzyme A(4-) | HMDB | C26:0 CoA | HMDB | C26:0 coenzyme A | HMDB | Hexacosanoyl-CoA | HMDB |
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Chemical Formula | C47H82N7O17P3S |
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Average Molecular Mass | 1142.177 g/mol |
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Monoisotopic Mass | 1141.470 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid |
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Traditional Name | [5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/t36-,40-,41-,42+,46-/m1/s1 |
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InChI Key | FHLYYFPJDVYWQH-CPIGOPAHSA-J |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. |
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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 | Very long-chain fatty acyl 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
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Purine
- Imidazopyrimidine
- Monoalkyl phosphate
- Aminopyrimidine
- Alkyl phosphate
- Imidolactam
- Organic phosphoric acid derivative
- N-substituted imidazole
- Monosaccharide
- Pyrimidine
- Phosphoric acid ester
- Oxolane
- Heteroaromatic compound
- Azole
- Imidazole
- Carbothioic s-ester
- Amino acid or derivatives
- Thiocarboxylic acid ester
- Secondary alcohol
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organoheterocyclic compound
- Azacycle
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Primary amine
- Alcohol
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Amine
- Organonitrogen compound
- 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-1900012100-62f70558886a9756e59d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900214000-e585a9ba085a55c6c790 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1900001000-f4347c71ceae8062abbb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-2903240300-1f9bf74779b2252d1021 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-4902120100-18798a5dce7fae5151d2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-5900100000-b1e11173da0a6bb659f3 | 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 | HMDB0006459 |
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FooDB ID | FDB023919 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | 1453342 |
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BioCyc ID | CPD1G-277 |
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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 | 28184701 |
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ChEBI ID | 64868 |
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PubChem Compound ID | 74414035 |
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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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