Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 07:20:31 UTC |
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Update Date | 2016-11-09 01:21:28 UTC |
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Accession Number | CHEM036253 |
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Identification |
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Common Name | 3-Hydroxypropionyl-CoA |
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Class | Small Molecule |
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Description | 3-Hydroxypropionyl-CoA 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. 3-Hydroxypropionyl-CoA exists as a solid, possibly soluble (in water), and a strong basic compound (based on its pKa) molecule. 3-Hydroxypropionyl-CoA exists in all living organisms, ranging from bacteria to humans. In cattle, 3-hydroxypropionyl-CoA is involved in the metabolic pathway called the propanoate metabolism 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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3-Hydroxypropanoyl coenzymea | HMDB | 3-Hydroxypropanoyl-CoA | HMDB | 3-Hydroxypropanoyl-coenzyme A | HMDB | 3-Hydroxypropionyl coenzyme A | HMDB |
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Chemical Formula | C24H40N7O18P3S |
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Average Molecular Mass | 839.597 g/mol |
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Monoisotopic Mass | 839.136 g/mol |
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CAS Registry Number | 157786-88-4 |
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IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)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-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
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SMILES | CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCO |
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InChI Identifier | InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1 |
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InChI Key | BERBFZCUSMQABM-UXYNFSPESA-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
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- Monoalkyl phosphate
- Aminopyrimidine
- Fatty amide
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Imidolactam
- Phosphoric acid ester
- Alkyl phosphate
- Pyrimidine
- Tetrahydrofuran
- Azole
- Heteroaromatic compound
- Imidazole
- Carbothioic s-ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Thiocarboxylic acid ester
- Carboxamide group
- Amino acid or derivatives
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organosulfur compound
- Organonitrogen compound
- Primary amine
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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, Negative | splash10-05x9-8930141670-3060a4d27840ac527e8a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-5910210010-20aff099f09bc9db95d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a7i-5900100000-3a8912a3ad1f6fa68a85 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1912000130-f25e6d4a887b423a5c81 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0913000000-956da8fcf218cdc33b3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1911000000-f6e89badbdc71bf4cdfb | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0006807 |
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FooDB ID | FDB024093 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | 46236 |
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BioCyc ID | 3-HYDROXY-PROPIONYL-COA |
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METLIN ID | 6497 |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 389623 |
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ChEBI ID | 27762 |
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PubChem Compound ID | 440753 |
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Kegg Compound ID | C05668 |
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YMDB ID | Not Available |
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ECMDB ID | ECMDB06807 |
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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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