Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 20:35:13 UTC |
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Update Date | 2016-11-09 01:22:14 UTC |
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Accession Number | CHEM040378 |
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Identification |
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Common Name | Salicyl-CoA |
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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 | Value | Source |
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(2-Hydroxybenzoyl)-CoA | HMDB | (2-Hydroxybenzoyl)-coenzyme A | HMDB | (O-Hydroxybenzoyl)-coenzyme A | HMDB | S-(2-Hydroxybenzoate | HMDB | S-(2-Hydroxybenzoate)CoA | HMDB | S-(2-Hydroxybenzoate)coenzyme A | HMDB | S-(2-Hydroxybenzoic acid | HMDB | S-Salicylate (8ci)CoA | HMDB | S-Salicylate (8ci)coenzyme A | HMDB | Salicyl-CoA | HMDB | Salicyl-coenzyme A | HMDB | Salicyloyl-CoA | HMDB | Salicyloyl-coenzyme A | HMDB | Thio-salicylic acid S-ester with coenzyme A | HMDB |
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Chemical Formula | C29H42N7O17P3S |
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Average Molecular Mass | 885.667 g/mol |
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Monoisotopic Mass | 885.157 g/mol |
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CAS Registry Number | 10478-66-7 |
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IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(2-methylbenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
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Traditional Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(2-methylbenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
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SMILES | CC1=C(C=CC=C1)C(=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/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1 |
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InChI Key | ATOBVMVSPXOGBP-XJJJFWNASA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
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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 | Acyl CoAs |
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Alternative Parents | |
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Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside diphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Pentose phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Pentose monosaccharide
- Organic pyrophosphate
- Monosaccharide phosphate
- Purine
- Thiobenzoic acid or derivatives
- Imidazopyrimidine
- Benzoic acid or derivatives
- Benzoyl
- Toluene
- Monoalkyl phosphate
- Aminopyrimidine
- Monocyclic benzene moiety
- Fatty amide
- Imidolactam
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Benzenoid
- Alkyl phosphate
- Phosphoric acid ester
- Pyrimidine
- Tetrahydrofuran
- Heteroaromatic compound
- Imidazole
- Azole
- Secondary alcohol
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Carboxamide group
- Amino acid or derivatives
- Carbothioic s-ester
- Thiocarboxylic acid or derivatives
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organosulfur compound
- Carbonyl group
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Organic oxide
- Primary amine
- Alcohol
- Amine
- Organonitrogen compound
- Organic oxygen 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-1912000120-2d8088341eaa944a1bed | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0912000000-d6172e1e5fd4ab6990f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1911000000-eb21b28c869f5ebd5aa0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0159-3911030430-425f6acbba00d43df84a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-4901010000-f2315330252de57e7af3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-5900000000-4200e2369767c220dc95 | 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 | HMDB0011636 |
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FooDB ID | FDB028334 |
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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 | 53481007 |
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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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