Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:26:44 UTC |
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Update date | 2015-07-21 06:57:36 UTC |
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Primary ID | FDB023237 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Phosphatidyl-1D-myo-inositol 3-phosphate |
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Description | 1-Phosphatidyl-1D-myo-inositol 3-phosphate, also known as PTDINS3P, 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. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Phosphatidyl-1D-myo-inositol 3-phosphate exists in all eukaryotes, ranging from yeast to humans. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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1-Phosphatidyl-1D-myo-inositol 3-phosphoric acid | Generator | Phosphatidylinositol 3-phosphate | HMDB | PtdINS3p | HMDB | Phosphatidylinositol 3-monophosphate | HMDB | 1-Atidyl-1D-myo-inositol 3-ate | HMDB | 1-Phosphatidyl-1D-myo-inositol 3-phosphate | hmdb | 1-Phosphatidyl-1D-myo-inositol 3-phosphic acid | hmdb | Atidylinositol 3-ate | HMDB |
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Predicted Properties | |
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Chemical Formula | C11H20O16P2 |
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IUPAC name | (2R)-2-({[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}methyl)butanedioic acid |
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InChI Identifier | InChI=1S/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/m1/s1 |
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InChI Key | YKMGQFUXYYTRLF-SLJXNWFNSA-N |
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Isomeric SMILES | O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(=O)OC[C@@H](CC(O)=O)C(O)=O)[C@@H]1O |
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Average Molecular Weight | 470.2144 |
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Monoisotopic Molecular Weight | 470.022657616 |
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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
- Cyclohexanol
- Monoalkyl phosphate
- Dialkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Dicarboxylic acid or derivatives
- Fatty acid
- Secondary alcohol
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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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 | 1-Phosphatidyl-1D-myo-inositol 3-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9435800000-20b98725dd32a066ce96 | Spectrum | Predicted GC-MS | 1-Phosphatidyl-1D-myo-inositol 3-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-4171439000-170048f5603381abd85d | 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 | splash10-0un9-2321900000-465a728b8ebbd4c60bc4 | 2016-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0019-9801100000-f7ed730835b2177c3826 | 2016-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0012-8920000000-bdd0ea1a0d8a052bd271 | 2016-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00p0-3014900000-487db5edd9cc11fd0104 | 2016-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9214300000-da55c482aa9497a13016 | 2016-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-1b9fc39dc0e9a82537c0 | 2016-09-14 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 5256742 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C04549 |
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Pubchem Compound ID | 6857403 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17283 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03850 |
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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 | 44024 |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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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 | Phosphatidylinositol 3-phosphate |
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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 | Name | Gene Name | UniProt ID |
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Type II inositol 3,4-bisphosphate 4-phosphatase | INPP4B | O15327 | Type I inositol 3,4-bisphosphate 4-phosphatase | INPP4A | Q96PE3 |
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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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