Record Information |
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Version | 2.0 |
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Creation Date | 2012-05-31 13:46:30 -0600 |
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Update Date | 2015-06-03 15:53:47 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | 2-Methylacetoacetyl-CoA |
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Description | 2-Methylacetoacetyl-CoA is a substrate for 3-hydroxyacyl-CoA dehydrogenase type , 3-ketoacyl-CoA thiolase and Short chain 3-hydroxyacyl-CoA dehydrogenase. |
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Structure | |
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Synonyms: | - 2-Methyl-3-acetoacetyl-CoA
- 2-Methyl-3-acetoacetyl-Coenzyme A
- 2-methylacetoacetyl coenzyme A
- 2-Methylacetoacetyl-coa
- 2-Methylacetoacetyl-coenzyme A
- a-Methylacetoacetyl-CoA
- a-Methylacetoacetyl-coenzyme A
- Alpha-methylacetoacetyl-CoA
- Alpha-methylacetoacetyl-Coenzyme A
- S-(2-methyl-3-oxobutanoate
- S-(2-Methyl-3-oxobutanoate) CoA
- S-(2-Methyl-3-oxobutanoate) Coenzyme A
- S-(2-methyl-3-oxobutanoic acid
- S-(2-Methyl-3-oxobutanoic acid) CoA
- S-(2-Methyl-3-oxobutanoic acid) coenzyme A
- α-Methylacetoacetyl-CoA
- α-Methylacetoacetyl-coenzyme A
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Chemical Formula: | C26H42N7O18P3S |
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Weight: | Average: 865.634 Monoisotopic: 865.151987801 |
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InChI Key: | NHNODHRSCRALBF-UHFFFAOYSA-N |
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InChI: | InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42) |
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CAS number: | 6712-01-2 |
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IUPAC Name: | {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
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Traditional IUPAC Name: | 2-methylacetoacetyl-coa |
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SMILES: | CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. |
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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 | 3-oxo-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
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Monoalkyl phosphate
- Aminopyrimidine
- 1,3-dicarbonyl compound
- Imidolactam
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Pyrimidine
- Alkyl phosphate
- Fatty amide
- Phosphoric acid ester
- Tetrahydrofuran
- Imidazole
- Azole
- Heteroaromatic compound
- Carbothioic s-ester
- Secondary alcohol
- Ketone
- Thiocarboxylic acid ester
- Carboxamide group
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Organosulfur compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Primary amine
- Organopnictogen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State: | Solid |
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Charge: | -4 |
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Melting point: | Not Available |
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Experimental Properties: | |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations: | Cytoplasm |
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Reactions: | |
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SMPDB Pathways: | Not Available |
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KEGG Pathways: | - Valine, leucine and isoleucine degradation ec00280
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EcoCyc Pathways: | Not Available |
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | |
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References |
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References: | - Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
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Synthesis Reference: | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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Links |
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External Links: | |
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