Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-08-13 05:37:22 UTC |
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Update Date | 2021-09-14 15:38:59 UTC |
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HMDB ID | HMDB0003834 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | P1,P4-Bis(5'-xanthosyl) tetraphosphate |
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Description | P1,P4-Bis(5'-xanthosyl) tetraphosphate, also known as XPPPPX, belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. P1,P4-Bis(5'-xanthosyl) tetraphosphate exists in all living organisms, ranging from bacteria to humans. P1,P4-Bis(5'-xanthosyl) tetraphosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make P1,P4-bis(5'-xanthosyl) tetraphosphate a potential biomarker for the consumption of these foods. P1,P4-Bis(5'-xanthosyl) tetraphosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on P1,P4-Bis(5'-xanthosyl) tetraphosphate. |
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Structure | O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 |
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Synonyms | Value | Source |
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XPPPPX | ChEBI | P1,P4-Bis(5'-xanthosyl) tetraphosphoric acid | Generator | P1,P4-Bis(5'-xanthosyl) tetraphosphate | ChEBI | p(1),p(4)-Bis(5'-xanthosyl) tetraphosphoric acid | Generator, HMDB |
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Chemical Formula | C20H26N8O23P4 |
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Average Molecular Weight | 870.3553 |
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Monoisotopic Molecular Weight | 870.006125226 |
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IUPAC Name | {[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid |
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Traditional Name | [(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[(2R,3S,4R,5R)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(=O)NC3=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O |
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InChI Identifier | InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 |
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InChI Key | PNTZPNDMKHCLNV-MHARETSRSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | (5'->5')-dinucleotides |
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Sub Class | Not Available |
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Direct Parent | (5'->5')-dinucleotides |
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Alternative Parents | |
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Substituents | - (5'->5')-dinucleotide
- Purine ribonucleoside polyphosphate
- Purine nucleotide sugar
- Purine ribonucleoside monophosphate
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- Xanthine
- 6-oxopurine
- Monosaccharide phosphate
- Purinone
- Imidazopyrimidine
- Alkaloid or derivatives
- Purine
- Monoalkyl phosphate
- Pyrimidone
- Pyrimidine
- Alkyl phosphate
- Phosphoric acid ester
- Monosaccharide
- N-substituted imidazole
- Organic phosphoric acid derivative
- Tetrahydrofuran
- Vinylogous amide
- Azole
- Imidazole
- Heteroaromatic compound
- Secondary alcohol
- Urea
- Lactam
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 10V, Positive-QTOF | splash10-0udi-0910000030-d52a004351d0530c64af | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 20V, Positive-QTOF | splash10-0udi-0900000000-79901f61f2d5edad641a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 40V, Positive-QTOF | splash10-0udi-0900000000-4f8f39c1d5eeb9d63890 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 10V, Negative-QTOF | splash10-0uxr-0400000090-7c67a90b7501b87e0c43 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 20V, Negative-QTOF | splash10-0udl-7900020010-3e3839e585a01c58aa76 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 40V, Negative-QTOF | splash10-0udi-3915110000-66ed29087f6d3514eaec | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 10V, Positive-QTOF | splash10-0udi-0900000010-7c179368b74e956c7259 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 20V, Positive-QTOF | splash10-0uk9-0900000050-bc3f321e19a2ef93b2a7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 40V, Positive-QTOF | splash10-0udi-0900000000-1cd9c668347257d2aeaa | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 10V, Negative-QTOF | splash10-014i-0000000190-f6777eff45f00300667a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 20V, Negative-QTOF | splash10-0uyi-1602181890-ab6af90ff99dc2b59f26 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-xanthosyl) tetraphosphate 40V, Negative-QTOF | splash10-0f6x-1522791110-932397bd809683f3ee6c | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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