Record Information |
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Version | 2.0 |
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Creation Date | 2012-05-31 14:35:54 -0600 |
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Update Date | 2015-06-03 17:19:39 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | cis-dihydrodiol derivative of phenylacetyl-CoA |
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Description | Cis-dihydrodiol derivative of phenylacetyl-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure) |
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Structure | |
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Synonyms: | - cis-dihydrodiol derivative of phenylacetyl-CoA
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Chemical Formula: | C29H44N7O19P3S |
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Weight: | Average: 919.681 Monoisotopic: 919.162552487 |
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InChI Key: | FGLOXTAZEAOLJK-OXTXSPCOSA-N |
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InChI: | InChI=1S/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t16?,17-,21?,22?,23?,27?,29-/m0/s1 |
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CAS number: | Not Available |
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IUPAC Name: | 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid |
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Traditional IUPAC Name: | 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-({2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid |
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SMILES: | [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C[C@@]1(O)C=CC=C[C@]1([H])O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1([H])OC([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])OP(O)(O)=O |
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Chemical Taxonomy |
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Description | 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
- N-glycosyl compound
- Glycosyl compound
- 6-aminopurine
- Organic pyrophosphate
- Pentose monosaccharide
- Monosaccharide phosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Monoalkyl phosphate
- N-substituted imidazole
- Pyrimidine
- Imidolactam
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Monosaccharide
- Alkyl phosphate
- Tetrahydrofuran
- Tertiary alcohol
- Heteroaromatic compound
- Azole
- Imidazole
- Thiocarboxylic acid ester
- Secondary alcohol
- Carbothioic s-ester
- Amino acid or derivatives
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Amine
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Alcohol
- Primary amine
- Organosulfur compound
- Organonitrogen compound
- Organooxygen 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: | Not Available |
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Charge: | -3 |
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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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SMPDB Pathways: | Not Available |
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KEGG Pathways: | Not Available |
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EcoCyc Pathways: | Not Available |
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | |
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References |
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References: | - van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
- Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. Pubmed: 18331064
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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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