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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120145 |
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Identification |
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| Name: |
3-hydroxyisovaleryl-CoA |
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| Description: | An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. |
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Structure |
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| Synonyms: | - 3-hydroxy-3-methylbutanoyl-CoA (4−)
- 3-hydroxy-3-methylbutanoyl-CoA(4−)
- 3-hydroxy-3-methylbutyryl-CoA (4−)
- 3-hydroxy-3-methylbutyryl-CoA(4−)
- 3-hydroxyisovaleryl coenzyme A(4−)
- 3-hydroxyisovaleryl-CoA
- 3-hydroxyisovaleryl-CoA (4−)
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Chemical Formula: |
C26H40N7O18P3S |
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| Average Molecular Weight: |
863.619 |
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| Monoisotopic Molecular
Weight: |
867.16766 |
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| InChI Key: |
PEVZKILCBDEOBT-UHFFFAOYSA-J |
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| InChI: | InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | Not Available |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | CC(COP(=O)([O-])OP(=O)([O-])OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])([O-])=O))(C)C(C(NCCC(NCCSC(=O)CC(C)(C)O)=O)=O)O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl 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-hydroxyacyl 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
- Pentose phosphate
- Ribonucleoside 3'-phosphate
- Pentose-5-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- Organic pyrophosphate
- Monosaccharide phosphate
- 6-aminopurine
- Purine
- Imidazopyrimidine
- Aminopyrimidine
- N-acyl-amine
- Imidolactam
- Alkyl phosphate
- N-substituted imidazole
- Organic phosphoric acid derivative
- Monosaccharide
- Pyrimidine
- Fatty amide
- Phosphoric acid ester
- Tertiary alcohol
- Azole
- Oxolane
- Imidazole
- Heteroaromatic compound
- Secondary alcohol
- Amino acid or derivatives
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Secondary carboxylic acid amide
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Organic oxide
- Organic nitrogen compound
- Primary amine
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Amine
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic anion
- Aromatic heteropolycyclic compound
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| Molecular Framework |
Aromatic heteropolycyclic compounds |
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| External Descriptors |
- a CoA derivative (3-HYDROXY-ISOVALERYL-COA)
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Physical Properties |
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| State: |
Not Available |
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| Charge: | -4 |
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Melting point: |
Not Available |
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| Experimental Properties: |
Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
Not Available |
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References |
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| References: |
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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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