Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:42:04 UTC |
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Update Date | 2016-11-09 01:22:32 UTC |
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Accession Number | CHEM041790 |
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Identification |
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Common Name | 1,3-bisphospho-D-glycerate |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid | ChEBI | 1,3-Bisphospho-D-glycerate | ChEBI | 3-Phospho-D-glyceroyl phosphate | ChEBI | D-Glycerate 1,3-diphosphate | Kegg | (R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoate | Generator | 1,3-Bisphospho-D-glyceric acid | Generator | 3-Phospho-D-glyceroyl phosphoric acid | Generator | D-Glyceric acid 1,3-diphosphoric acid | Generator | Glycerate 1,3-biphosphate | Generator | Glyceric acid 1,3-biphosphoric acid | Generator | 3-Phospho-D-glyceroyl dihydrogen phosphoric acid | HMDB | 1,3-Biphosphoglycerate | HMDB | 1,3-Bisphosphoglycerate | HMDB | 1,3-Bisphosphoglyceric acid | HMDB | 1,3-Diphosphoglycerate | HMDB | 1,3-Diphosphoglyceric acid | HMDB | 3-Phospho-D-glyceroyl-phosphate | HMDB | 3-Phosphoglyceroyl phosphate | HMDB | 3-Phosphoglyceroyl-p | HMDB | 3-Phosphoglyceroyl-phosphate | HMDB | 3-Phosphonato-D-glyceroyl phosphate | HMDB | 3-Phosphonatoglyceroyl phosphate | HMDB | 3-p-Glyceroyl-p | HMDB | D-Glycerate 1,3-biphosphate | HMDB | D-Glycerate 1,3-bisphosphate | HMDB | D-Glyceric acid 1,3-biphosphate | HMDB | D-Glyceric acid 1,3-bisphosphate | HMDB | D-Glyceric acid 1,3-diphosphate | HMDB | DPG | HMDB | Glycerate 1,3-bisphosphate | HMDB | Glycerate 1,3-diphosphate | HMDB | Glyceric acid 1,3-bisphosphate | HMDB | Glyceric acid 1,3-diphosphate | HMDB | Phosphoglyceroyl-p | HMDB | p-Glyceroyl-p | HMDB | Glyceric acid 1,3-biphosphate | HMDB |
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Chemical Formula | C3H8O10P2 |
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Average Molecular Mass | 266.037 g/mol |
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Monoisotopic Mass | 265.959 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {[(2R)-2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonic acid |
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Traditional Name | 1,3-bisphospho-D-glycerate |
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SMILES | O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O |
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InChI Identifier | InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 |
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InChI Key | LJQLQCAXBUHEAZ-UWTATZPHSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphoric acids and derivatives |
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Sub Class | Phosphate esters |
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Direct Parent | Acyl monophosphates |
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Alternative Parents | |
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Substituents | - Acyl monophosphate
- Glyceric_acid
- Monoalkyl phosphate
- Monosaccharide
- Alkyl phosphate
- Carboxylic acid salt
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic salt
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9500000000-cb3071f9249ee92b7d2c | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1950000000-2cde7b5739871a882542 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014m-3910000000-72f2c46eab2036938056 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-9500000000-c835034f0ac11618922d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03fr-6190000000-6f4870543fc6131d14a7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-d9d9c6d217a255d791fd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-1fef400a1ea8ca54c802 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dj-0090000000-def40aa9bb3094302ce8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01r2-9040000000-374a9ff8c866f10f2f3c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-4bf2b9a14f4e1c8fc62a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kb-1390000000-8fe62bbfc56bf59f28a6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9410000000-e17767e21640a6f81532 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-c41dab2684b9d54afd31 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0001270 |
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FooDB ID | FDB030188 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00019552 |
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BiGG ID | Not Available |
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BioCyc ID | DPG |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | 1,3-Bisphosphoglyceric acid |
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Chemspider ID | Not Available |
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ChEBI ID | 16001 |
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PubChem Compound ID | 439191 |
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Kegg Compound ID | C00236 |
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YMDB ID | YMDB00672 |
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ECMDB ID | ECMDB23141 |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | 1. Inoue H, Moriyasu M, Hamasaki N: Metabolism of 3-phosphoglyceroyl phosphate in phosphoenolpyruvate-enriched human erythrocytes. J Biol Chem. 1987 Jun 5;262(16):7635-8. | 2. Fabry ME, Nagel RL: Heterogeneity of red cells in the sickler: a characteristic with practical clinical and pathophysiological implications. Blood Cells. 1982;8(1):9-15. | 3. Flachner B, Varga A, Szabo J, Barna L, Hajdu I, Gyimesi G, Zavodszky P, Vas M: Substrate-assisted movement of the catalytic Lys 215 during domain closure: site-directed mutagenesis studies of human 3-phosphoglycerate kinase. Biochemistry. 2005 Dec 27;44(51):16853-65. | 4. Carreras J, Bartrons R, Climent F, Cusso R: Bisphosphorylated metabolites of glycerate, glucose, and fructose: functions, metabolism and molecular pathology. Clin Biochem. 1986 Dec;19(6):348-58. | 5. Fujii H: [Red cell glycolytic intermediates]. Nihon Rinsho. 1995 Mar;53 Su Pt 2:234-8. | 6. Sayed A, Matsuyama S, Inoue K, Alsina J, Cai F, Chen J, Inouye M: ATPase and GTPase activities copurifying with GTP-binding proteins in E. coli. J Mol Microbiol Biotechnol. 2000 Jul;2(3):261-3. | 7. Fokina KV, Dainyak MB, Nagradova NK, Muronetz VI: A study on the complexes between human erythrocyte enzymes participating in the conversions of 1,3-diphosphoglycerate. Arch Biochem Biophys. 1997 Sep 15;345(2):185-92. | 8. Nakayama Y, Kinoshita A, Tomita M: Dynamic simulation of red blood cell metabolism and its application to the analysis of a pathological condition. Theor Biol Med Model. 2005 May 9;2:18. | 9. Jovanovic S, Du Q, Crawford RM, Budas GR, Stagljar I, Jovanovic A: Glyceraldehyde 3-phosphate dehydrogenase serves as an accessory protein of the cardiac sarcolemmal K(ATP) channel. EMBO Rep. 2005 Sep;6(9):848-52. | 10. Oimomi M, Yoshimura Y, Kubota S, Tanke G, Takagi K, Baba S: Effect of hydrocortisone on the synthesis of 2,3-diphosphoglycerate in human erythrocytes. Transfusion. 1982 Jul-Aug;22(4):266-8. | 11. Joao HC, Williams RJ: The anatomy of a kinase and the control of phosphate transfer. Eur J Biochem. 1993 Aug 15;216(1):1-18. |
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