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Identification |
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YMDB ID | YMDB00053 |
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Name | (S)-3-Hydroxyisobutyryl-CoA |
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Species | Saccharomyces cerevisiae |
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Strain | Baker's yeast |
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Description | (S)-3-Hydroxyisobutyryl-CoA, also known as 3-hydroxy-isobutyryl-coenzyme A or 3-hydroxy-2-methylpropanoyl-CoA, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core (S)-3-Hydroxyisobutyryl-CoA is a strong basic compound (based on its pKa). |
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Structure | |
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Synonyms | - (S)-3-Hydroxyisobutyryl-CoA
- (S)-3-Hydroxyisobutyryl-Coenzyme A
- 3-Hydroxy-2-methylpropanoyl-CoA
- 3-Hydroxy-2-methylpropanoyl-Coenzyme A
- 3-Hydroxy-2-methylpropionyl-CoA
- 3-Hydroxy-2-methylpropionyl-Coenzyme A
- 3-hydroxy-isobutyryl-CoA
- 3-hydroxy-isobutyryl-coenzyme A
- 3-hydroxyisobutyryl-CoA
- 3-hydroxyisobutyryl-Coenzyme A
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CAS number | 319440-43-2 |
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Weight | Average: 853.623 Monoisotopic: 853.151987801 |
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InChI Key | WWEOGFZEFHPUAM-UHFFFAOYSA-N |
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InChI | InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41) |
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IUPAC Name | {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
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Traditional IUPAC Name | [5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
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Chemical Formula | C25H42N7O18P3S |
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SMILES | [H]OC([H])([H])C([H])(C(=O)SC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])[H])C([H])(O[H])C1([H])OP(=O)(O[H])O[H])C([H])([H])[H] |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Cholestane steroids |
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Direct Parent | Cholesterols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol-skeleton
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 0 |
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Melting point | Not Available |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | |
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Organoleptic Properties | Not Available |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Valine, leucine and isoleucine degradation | ec00280 |  |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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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-c718f8aabcd5b3328193 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1913000000-86eb8b4e6cdee60b559a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-2911000000-2d6f48b3506835c89ffd | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00o9-9730140560-056ac34ed9b661751c57 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-3920110010-37a68eba22e3eecc9757 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-6900100000-e33bac5e5de19c7b719b | JSpectraViewer |
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References |
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References: | - UniProt Consortium (2011). "Ongoing and future developments at the Universal Protein Resource." Nucleic Acids Res 39:D214-D219.21051339
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Synthesis Reference: | Hawes, John W.; Harper, Edwin T. Synthesis of methacrylyl-CoA and (R)- and (S)-3-hydroxyisobutyryl-CoA. Methods in Enzymology (2000), 324(Branched-Chain Amino Acids), 73-79. |
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External Links: | |
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