Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2019-11-08 15:33:02 UTC |
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HMDB ID | HMDB0000968 |
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Secondary Accession Numbers | - HMDB0062568
- HMDB00968
- HMDB62568
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Metabolite Identification |
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Common Name | D-myo-Inositol 1,4-bisphosphate |
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Description | D-myo-Inositol 1,4-bisphosphate 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. D-myo-Inositol 1,4-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-myo-Inositol 1,4-bisphosphate is a substrate for several proteins including inositol polyphosphate 1-phosphatase, phosphatidylinositol 4,5-bisphosphate 5-phosphatase A, skeletal muscle and kidney enriched inositol phosphatase, and type I inositol-1,4,5-trisphosphate 5-phosphatase. |
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Structure | |
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Synonyms | Value | Source |
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D-Myo-inositol 1,4-bisphosphate | ChEBI | D-MYO-inositol-1,4-bisphosphATE | ChEBI | Inositol 1,4-bisphosphate | ChEBI | Myo-inositol 1,4-bisphosphate | ChEBI | D-Myo-inositol 1,4-bisphosphoric acid | Generator | D-MYO-inositol-1,4-bisphosphoric acid | Generator | Inositol 1,4-bisphosphoric acid | Generator | Myo-inositol 1,4-bisphosphoric acid | Generator | 1D-Myo-inositol 1,4-bisphosphoric acid | Generator |
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Chemical Formula | C6H14O12P2 |
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Average Molecular Weight | 340.1157 |
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Monoisotopic Molecular Weight | 339.996048936 |
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IUPAC Name | {[(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
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Traditional Name | [(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxyphosphonic acid |
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CAS Registry Number | 74465-19-3 |
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SMILES | O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O |
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InChI Identifier | InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1 |
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InChI Key | PELZSPZCXGTUMR-RTPHHQFDSA-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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Disposition | Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: |
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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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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9321000000-9f623a36e7cbbf411892 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-03dj-9163026000-1848e4d3af73c15a6fe2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-2039000000-30867310a54aeefc9f07 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-2029000000-09a80b30252576945f03 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-8920000000-da85c9dd4243595988cc | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-4009000000-0bfc6eac93cb1d6f5150 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9012000000-52b4d66a2cc414f3c15f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-188d2aa04460c53bd120 | JSpectraViewer |
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Synthesis Reference | Auchus, Richard J.; Kaiser, Susan L.; Majerus, Philip W. Synthesis of inositol 1,2-(cyclic)-4,5-trisphosphate. Proceedings of the National Academy of Sciences of the United States of America (1987), 84(5), 1206-9. |
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General References | - Spiegelberg BD, Xiong JP, Smith JJ, Gu RF, York JD: Cloning and characterization of a mammalian lithium-sensitive bisphosphate 3'-nucleotidase inhibited by inositol 1,4-bisphosphate. J Biol Chem. 1999 May 7;274(19):13619-28. [PubMed:10224133 ]
- Eberhard M, Erne P: Inositol 1,4,5-trisphosphate-induced calcium release in permeabilized platelets is coupled to hydrolysis of inositol 1,4,5-trisphosphate to inositol 1,4-bisphosphate. Biochem Biophys Res Commun. 1993 Aug 31;195(1):19-24. [PubMed:8363599 ]
- Eberhard M, Erne P: Regulation of inositol 1,4,5-trisphosphate-induced calcium release by inositol 1,4,5-trisphosphate and calcium in human platelets. J Recept Signal Transduct Res. 1995 Jan-Mar;15(1-4):297-309. [PubMed:8903946 ]
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