Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110400 |
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Identification |
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Name: |
3-oxodecanoyl-CoA |
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Description: | Tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. |
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Structure |
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Synonyms: | |
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Chemical Formula: |
C31H48N7O18P3S
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Average Molecular Weight: |
935.2302381234 |
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Monoisotopic Molecular
Weight: |
935.2302381234 |
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InChI Key: |
AZCVXMAPLHSIKY-HSJNEKGZSA-J |
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InChI: |
InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1 |
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CAS
number: |
50411-91-1 |
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IUPAC Name: | 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} |
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Traditional IUPAC Name: |
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
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SMILES: | CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-] |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. |
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Kingdom |
Chemical entities |
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Super Class | Organic compounds |
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Class |
Lipids and lipid-like molecules |
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Sub Class | Fatty Acyls |
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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
- Pentose phosphate
- Pentose-5-phosphate
- Ribonucleoside 3'-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- Pentose monosaccharide
- Organic pyrophosphate
- 6-aminopurine
- Monosaccharide phosphate
- Purine
- Imidazopyrimidine
- Aminopyrimidine
- Monoalkyl phosphate
- Fatty amide
- Monosaccharide
- Pyrimidine
- 1,3-dicarbonyl compound
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Primary aromatic amine
- Alkyl phosphate
- Phosphoric acid ester
- Imidolactam
- Azole
- Imidazole
- Heteroaromatic compound
- Oxolane
- Amino acid or derivatives
- Carbothioic s-ester
- Carboxamide group
- Thiocarboxylic acid ester
- Ketone
- Secondary carboxylic acid amide
- Secondary alcohol
- Oxacycle
- Sulfenyl compound
- Carboxylic acid derivative
- Azacycle
- Thiocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic oxide
- Organic nitrogen compound
- Organooxygen compound
- Primary amine
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Alcohol
- Amine
- Organosulfur compound
- Organonitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework |
Aromatic heteropolycyclic compounds |
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External Descriptors |
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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: |
Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | -1.264 | 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: |
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References |
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References: |
Not Available |
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Synthesis Reference: |
Nagi, Mahmoud N.; Cook, Lynda; Suneja, Sanoj K.; Osei, Peter; Cinti, Dominick L. Spectrophotometric assay for the condensing enzyme activity of the microsomal fatty acid chain elongation system. Analytical Biochemistry (1989), 179(2), 251-61. |
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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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