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 | PAMDB120323 |
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Identification |
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Name: |
cyclohex-1,5-diene-1-carbonyl-CoA |
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Description: | Tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. |
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Structure |
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Synonyms: | - cyclohexa-1,5-dienecarbonyl-CoA
- cyclohexa-1,5-diene-1-carboxyl-CoA
- cyclohexa-1,5-diene-1-carbonyl-CoA
- cyclohexa-1,5-diene-1-carbonyl-coenzymeA
- S-1,5-Cyclohexadiene-1-carboxylate coenzymeA
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Chemical Formula: |
C28H38N7O17P3S |
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Average Molecular Weight: |
869.626 |
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Monoisotopic Molecular
Weight: |
873.15704 |
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InChI Key: |
IHXBZDHPKCDGKN-TYHXJLICSA-J |
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InChI: | InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1 |
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CAS
number: |
148471-94-7 |
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IUPAC Name: | 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} |
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Traditional IUPAC Name: |
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(cyclohexa-1,5-diene-1-carbonylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid |
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SMILES: | CC(C)(C(O)C(=O)NCCC(=O)NCCSC(C1(=CCCC=C1))=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 chemical entities known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
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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 |
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
- Ribonucleoside 3'-phosphate
- Pentose phosphate
- Pentose-5-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Monoalkyl phosphate
- Aminopyrimidine
- Imidolactam
- Alkyl phosphate
- Fatty amide
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Primary aromatic amine
- Pyrimidine
- Heteroaromatic compound
- Tetrahydrofuran
- Azole
- Imidazole
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Thiocarboxylic acid or derivatives
- Carboxylic acid derivative
- Sulfenyl compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Primary amine
- Carbonyl group
- Alcohol
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- 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: |
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 | Not Available | 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: |
Not Available |
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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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