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 | PAMDB120286 |
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Identification |
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Name: |
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA |
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Description: | A 3-oxo-fatty acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. |
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Structure |
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Synonyms: | - 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA
- 2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A(4−)
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Chemical Formula: |
C28H40N7O19P3S |
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Average Molecular Weight: |
903.641 |
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Monoisotopic Molecular
Weight: |
907.16254 |
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InChI Key: |
XUJOIUADEGVEIA-SOAMHPODSA-J |
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InChI: | InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,16-,18?,20-,21-,22+,26-/m1/s1 |
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CAS
number: |
Not Available |
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IUPAC Name: | 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate} |
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Traditional IUPAC Name: |
Not Available |
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SMILES: | CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C1(C(O)CCCC1=O))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[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 acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
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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 |
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
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Imidolactam
- Fatty amide
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Alkyl phosphate
- Phosphoric acid ester
- 1,3-dicarbonyl compound
- Pyrimidine
- Tetrahydrofuran
- Heteroaromatic compound
- Cyclic alcohol
- Imidazole
- Azole
- Carbothioic s-ester
- Secondary alcohol
- Carboxamide group
- Secondary carboxylic acid amide
- Thiocarboxylic acid ester
- Amino acid or derivatives
- Cyclic ketone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Azacycle
- Organic oxide
- Primary amine
- Alcohol
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Organosulfur compound
- Organic anion
- 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: |
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: |
- crotonate fermentation (to acetate and cyclohexane carboxylate)PWY-7401
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Spectra |
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Spectra: |
Not Available |
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References |
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References: |
- Laempe D, Jahn M, Fuchs G (1999)6-Hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase and 6-oxocyclohex-1-ene-1-carbonyl-CoA hydrolase, enzymes of the benzoyl-CoA pathway of anaerobic aromatic metabolism in the denitrifying bacterium Thauera aromatica. European journal of biochemistry 263, Pubmed: 10406950
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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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