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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 | PAMDB000669 |
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Identification |
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| Name: |
3-Oxohexadecanoyl-CoA |
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| Description: | 3-Oxohexadecanoyl-CoA has a role in the synthesis and oxidation of fatty acid. It is also involved in fatty acid elongation. Acetyl-CoA is acted upon by the enzyme, acetyl-CoA C-acyltransferase to produce 3-Oxohexadecanoyl-CoA. Since coenzyme A is chemically a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. A molecule of coenzyme A carrying an acetyl group is also referred to as acetyl-CoA. When it is not attached to an acyl group it is usually referred to as 'CoASH' or 'HSCoA'. |
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Structure |
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| Synonyms: | - 3-Keto-palmitoyl-CoA
- 3-Ketopalmitoleoyl-CoA
- 3-ketopalmitoleoyl-Coenzyme A
- 3-Ketopalmitoyl-CoA
- 3-Ketopalmitoyl-Coenzyme A
- 3-Oxo-cis-9-hexadecenoyl-CoA
- 3-oxo-cis-9-hexadecenoyl-Coenzyme A
- 3-Oxohexadec-9Z-enoyl-CoA
- 3-oxohexadec-9Z-enoyl-Coenzyme A
- 3-Oxohexadec-cis-9-enoyl-CoA
- 3-oxohexadec-cis-9-enoyl-Coenzyme A
- 3-oxohexadecanoyl-CoA
- 3-Oxopalmitoleoyl-CoA
- 3-oxopalmitoleoyl-Coenzyme A
- 3-Oxopalmitoyl-CoA
- 3-Oxopalmitoyl-Coenzyme A
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Chemical Formula: |
C37H64N7O18P3S |
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| Average Molecular Weight: |
1019.926 |
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| Monoisotopic Molecular
Weight: |
1019.324138505 |
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| InChI Key: |
NQMPLXPCRJOSHL-TZIIWEFPSA-N |
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| InChI: | InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1 |
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| CAS
number: |
34619-89-1 |
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| IUPAC Name: | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid |
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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-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid |
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| SMILES: | CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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 |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. |
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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 |
Long-chain 3-oxoacyl CoAs |
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| Alternative Parents |
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| Substituents |
- Coenzyme a or derivatives
- Purine ribonucleoside diphosphate
- Purine ribonucleoside 3',5'-bisphosphate
- N-glycosyl compound
- Glycosyl compound
- Beta amino acid or derivatives
- Organic pyrophosphate
- Monosaccharide phosphate
- 6-aminopurine
- Purine
- Imidazopyrimidine
- Monoalkyl phosphate
- Aminopyrimidine
- Imidolactam
- Alkyl phosphate
- 1,3-dicarbonyl compound
- Pyrimidine
- Primary aromatic amine
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Organic phosphate
- N-substituted imidazole
- N-acyl-amine
- Monosaccharide
- Fatty amide
- Saccharide
- Heteroaromatic compound
- Oxolane
- Imidazole
- Azole
- Thiocarboxylic acid ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Ketone
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Thioether
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid amide
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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Pathways: |
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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
- Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
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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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