Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:26:43 UTC |
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Update date | 2015-07-21 06:57:36 UTC |
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Primary ID | FDB023236 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | D-Myo-inositol 3,4,5,6-tetrakisphosphate |
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Description | Inositol phosphates are a family of water-soluble intracellular signaling molecules derived from membrane inositol phospholipids. They undergo a variety of complex interconversion pathways, and their levels are dynamically regulated within the cytosol in response to a variety of agonists. D-Myo-inositol (3,4,5,6) tetrakisphosphate (Ins(3,4,5,6)P4) has a direct biphasic (activation/inhibition) effect on an epithelial Ca2+-activated chloride channel. The effect of Ins(3,4,5,6)P4 is not mimicked by other inositol tetrakisphosphate isomers, is dependent on the prevailing calcium concentration, and is influenced when channels are phosphorylated by calmodulin kinase II. The predominant effect of Ins(3,4,5,6)P4 on phosphorylated channels is inhibitory at levels of intracellular calcium observed in stimulated cells. Ins(3,4,5,6)P4 activity acts to inhibit calcium-dependent chloride secretion. The secretion of fluid and electrolytes across intestinal epithelial cells in response to Ca2+-dependent secretagogues is a tightly regulated process that is subject to both positive and negative influences. Agonists of Gq protein-coupled receptor (GqPCRs) appear to have the ability to evoke antisecretory mechanisms. One is mediated by the generation of Ins(3,4,5,6)P4 and serves to chronically downregulate epithelial responsiveness to subsequent challenge with Ca2+-dependent agonists. (PMID: 12388102, 11408264) [HMDB] |
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CAS Number | 112791-61-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Inositol-3,4,5,6-tetraphosphate | ChEBI | Ins-3,4,5,6-P4 | ChEBI | Myo-inositol-3,4,5,6-tetrakisphosphate | ChEBI | Inositol 3,4,5,6-tetrakisphosphate | Kegg | Inositol-3,4,5,6-tetraphosphoric acid | Generator | Myo-inositol-3,4,5,6-tetrakisphosphoric acid | Generator | Inositol 3,4,5,6-tetrakisphosphoric acid | Generator | D-Myo-inositol 3,4,5,6-tetrakisphosphoric acid | Generator | 1D-myo-Inositol 3,4,5,6-tetrakisphosphate | HMDB | D-myo-Inositol, 3,4,5,6-tetrakis(dihydrogen phosphate) | HMDB | Ins(3,4,5,6)P3 | MeSH, HMDB | D-myo-Inositol 3,4,5,6-tetrakisphosphate | HMDB | D-myo-Inositol 3,4,5,6-tetraphosphate | HMDB | Inositol 3,4,5,6-tetrakis(phosphate) | HMDB | Inositol 3,4,5,6-tetraphosphate | HMDB | Ins(3,4,5,6)P4 | HMDB | 1D-myo-Inositol 3,4,5,6-tetrakisate | ChEBI | 1D-myo-Inositol 3,4,5,6-tetrakisic acid | Generator | 1D-myo-Inositol 3,4,5,6-tetrakisphosphic acid | hmdb | D-myo-Inositol 3,4,5,6-tetrakisate | ChEBI | D-myo-Inositol 3,4,5,6-tetrakisic acid | Generator | D-myo-Inositol, 3,4,5,6-tetrakis(dihydrogen ate) | HMDB | Inositol 3,4,5,6-tetrakisate | HMDB | Inositol-3,4,5,6-tetraate | ChEBI | Inositol-3,4,5,6-tetraic acid | Generator | myo-Inositol-3,4,5,6-tetrakisate | ChEBI | myo-Inositol-3,4,5,6-tetrakisic acid | Generator |
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Predicted Properties | |
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Chemical Formula | C6H16O18P4 |
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IUPAC name | {[(1R,2S,3R,4S,5S,6R)-3,4-dihydroxy-2,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
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InChI Identifier | InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1 |
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InChI Key | MRVYFOANPDTYBY-UZAAGFTCSA-N |
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Isomeric SMILES | O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O |
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Average Molecular Weight | 500.0755 |
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Monoisotopic Molecular Weight | 499.928709756 |
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Classification |
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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
- 1,2-diol
- 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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Disposition | Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | D-Myo-inositol 3,4,5,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9122600000-383a9e0d030e04f9efbc | Spectrum | Predicted GC-MS | D-Myo-inositol 3,4,5,6-tetrakisphosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fdk-9721484000-b7d5efdc25d786b39d17 | Spectrum | Predicted GC-MS | D-Myo-inositol 3,4,5,6-tetrakisphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-5000790000-5390e100a7edacead23d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-3000940000-553717cc294ea575f253 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pba-3109000000-2fceafe8a79fc5fd8156 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-3000900000-724d0d2ad6f25c90d193 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9002100000-815d445436dd2d0ccdbc | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-2dc66a8603e5713437a3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000090000-2a395f5fa8fd29e0fb49 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000290000-2a13e4f6bebe4598fbd9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uk9-4309200000-6cea3cc017b0547b118b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-43744c672ffce8e5f032 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-2000900000-1b7f098afeb3b6106811 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000100000-7111fc5de7c9d1b376ff | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 108765 |
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ChEMBL ID | CHEMBL23050 |
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KEGG Compound ID | C04520 |
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Pubchem Compound ID | 121920 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 15844 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03848 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 43973 |
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KNApSAcK ID | Not Available |
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HET ID | 4MY |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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