| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:46:51 UTC |
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| Update Date | 2020-05-21 16:29:06 UTC |
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| BMDB ID | BMDB0001498 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Inositol 1,4,5-trisphosphate |
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| Description | Inositol 1,4,5-trisphosphate, also known as 1,4,5-insp3 or IP3, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol 1,4,5-trisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Inositol 1,4,5-trisphosphate exists in all eukaryotes, ranging from yeast to humans. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 1,4,5-Insp3 | ChEBI | | D-Myo-inositol 1,4,5-trisphosphate | ChEBI | | D-MYO-inositol-1,4,5-triphosphATE | ChEBI | | Ins(1,4,5)P3 | ChEBI | | InsP3 | ChEBI | | IP3 | ChEBI | | 1D-Myo-inositol 1,4,5-trisphosphate | Kegg | | D-Myo-inositol 1,4,5-trisphosphoric acid | Generator | | D-MYO-inositol-1,4,5-triphosphoric acid | Generator | | 1D-Myo-inositol 1,4,5-trisphosphoric acid | Generator | | Inositol 1,4,5-trisphosphoric acid | Generator | | Myo-inositol 1,4,5-trisphosphate | HMDB | | 1,4,5-IP3 | HMDB | | Inositol 1,4,5-triphosphate | HMDB | | Myoinositol 1,4,5-triphosphate | HMDB | | D-myo-Inositol 1,4,5-triphosphate | HMDB | | IP 3 | HMDB | | Inositol 1,4,5-trisphosphate | HMDB | | Inositol triphosphate | HMDB | | Inositol trisphosphate | HMDB | | Triphosphoinositol | HMDB | | myo-Inositol 1,4,5-triphosphate | HMDB | | myo-Inositol triphosphate | HMDB | | myo-Inositol trisphosphate | HMDB |
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| Chemical Formula | C6H15O15P3 |
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| Average Molecular Weight | 420.0956 |
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| Monoisotopic Molecular Weight | 419.962379346 |
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| IUPAC Name | {[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
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| Traditional Name | InsP3 |
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| CAS Registry Number | 88269-39-0 |
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| SMILES | O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O |
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| InChI Identifier | InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1 |
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| InChI Key | MMWCIQZXVOZEGG-XJTPDSDZSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Alcohols and polyols |
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| Direct Parent | Inositol phosphates |
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| Alternative Parents | |
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| Substituents | - Inositol phosphate
- Monoalkyl phosphate
- Cyclohexanol
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Secondary alcohol
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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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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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-002b-7195200000-2871156f7c1e00704088 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0002-9052133000-5094b6ef55759c5a19dd | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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| LC-MS/MS | LC-MS/MS Spectrum - n/a 29V, negative | splash10-0006-0091000000-66258d5943e8e34a4f1b | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - n/a 29V, negative | splash10-00ba-9030000000-9567cb0f36d067bd98e8 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 13V, negative | splash10-0udi-0000900000-a08362b50609e7868113 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 19V, negative | splash10-0udi-0205900000-c9a653bc0177b1f5ec0c | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 20V, negative | splash10-0udi-1509800000-0c58a55629c8bdde91c4 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 25V, negative | splash10-0zi0-2709200000-f834442aa900d5925ee0 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 29V, negative | splash10-0kk9-6908000000-bce10d89581b945182c8 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 34V, negative | splash10-056r-9603000000-b83a25f979d90dcaacec | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 40V, negative | splash10-004i-9300000000-83996fe12a20b170e2dc | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 47V, negative | splash10-004i-9100000000-9c6fa50af864d3ab9ccc | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - n/a 29V, negative | splash10-0udi-0109000000-f750488015579ddac395 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - n/a 29V, negative | splash10-004i-9000000000-0ae8d2338f48c17984cd | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - n/a 29V, negative | splash10-0zfr-0970000000-d129d480332834af8631 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - n/a 29V, negative | splash10-004r-5900000000-4dffa7896e57b68d360e | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - n/a 29V, negative | splash10-08fr-0639000000-1fc55e97bbb62fd98506 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - n/a 29V, negative | splash10-0a4i-0943000000-4b6820f7da0e5d559167 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 13V, negative | splash10-014i-0000900000-4422ae3f5c5cbce0813d | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 16V, negative | splash10-014i-0103900000-60bb04a7db68b52b301a | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Orbitrap 22V, negative | splash10-05fr-1409300000-c28e47a55145868de89d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-3008900000-e987cfb2603d94f1a6a4 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-2006900000-95047338604f8928313f | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-4291000000-8e9bb388f01ec6d535ab | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-4001900000-395b5e207aa26dd43f27 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9003200000-5e6369906fdedd08ad60 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-4b72b937fe3bf7fe817e | View in MoNA |
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| 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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