Record Information |
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Version | 2.0 |
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Creation Date | 2012-08-09 09:25:05 -0600 |
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Update Date | 2015-06-03 17:21:36 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | 2-5-Phosphoribosyl-3-dephospho-CoA |
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Description | 2-5-phosphoribosyl-3-dephospho-CoA is a member of the chemical class known as Purine 3'-deoxyribonucleoside Diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking an hydroxyl group at position 3. This compound is an important cofactor for citrate lyase. Citrate lyase is an enzyme which converts citrate to oxaloacetate. In bacteria, this reaction is involved in citrate fermentation. |
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Structure | |
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Synonyms: | - 2'-(5''-Phosphoribosyl)-3'-dephospho-CoA
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Chemical Formula: | C26H43N7O19P3S |
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Weight: | Average: 882.641 Monoisotopic: 882.154727455 |
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InChI Key: | KZAGRNGHZHVHLU-NNJMUBGFSA-K |
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InChI: | InChI=1S/C26H46N7O19P3S/c1-26(2,20(37)23(38)29-4-3-16(34)28-5-6-56)10-48-55(44,45)52-54(42,43)47-8-13-7-14(24(49-13)33-12-32-17-21(27)30-11-31-22(17)33)50-25-19(36)18(35)15(51-25)9-46-53(39,40)41/h11-15,17-20,22,24-25,35-37,56H,3-10H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,15+,17?,18+,19+,20?,22?,24+,25+/m0/s1 |
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CAS number: | Not Available |
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IUPAC Name: | 4-({[({[(2S,4R,5R)-4-{[(2S,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-5-(6-imino-4,5,6,9-tetrahydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carboximidato]ethyl}butanecarboximidate |
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Traditional IUPAC Name: | 4-[({[(2S,4R,5R)-4-{[(2S,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-5-(6-imino-4,5-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carboximidato]ethyl}butanecarboximidate |
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SMILES: | [H]C(O)(C([O-])=NCCC([O-])=NCCS)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@]1([H])C[C@@]([H])(O[C@]2([H])O[C@]([H])(COP(O)([O-])=O)[C@@]([H])(O)[C@@]2([H])O)[C@@]([H])(O1)N1C=NC2([H])C(=N)N=CNC12[H] |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as purine 3'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 3. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Purine nucleotides |
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Sub Class | Purine deoxyribonucleotides |
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Direct Parent | Purine 3'-deoxyribonucleoside diphosphates |
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Alternative Parents | |
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Substituents | - Purine 3'-deoxyribonucleoside diphosphate
- Pentose-5-phosphate
- Pentose phosphate
- O-glycosyl compound
- Glycosyl compound
- Organic pyrophosphate
- Monosaccharide phosphate
- Imidazopyrimidine
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Monosaccharide
- 1,4,5,6-tetrahydropyrimidine
- Hydropyrimidine
- Tetrahydrofuran
- 2-imidazoline
- Secondary alcohol
- Formamidine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboximidamide
- Carboximidic acid derivative
- Carboximidic acid
- Carboxylic acid amidine
- Amidine
- Alkylthiol
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic anion
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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
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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: | Resource | Link |
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CHEBI ID | Not Available | HMDB ID | Not Available | Pubchem Compound ID | 25202407 | Kegg ID | Not Available | ChemSpider ID | Not Available | Wikipedia ID | Not Available | BioCyc ID | Not Available |
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