| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-07-13 19:50:53 UTC |
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| Update Date | 2016-07-20 21:01:34 UTC |
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| Lmdb | LMDB00485 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 1-Phosphatidyl-D-myo-inositol |
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| Description | 1-Phosphatidyl-D-myo-inositol, also known as phosphoinositides or inositol phospholipids, belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. 1-Phosphatidyl-D-myo-inositol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (3-Phosphatidyl)-1-D-inositol | HMDB | | 1,2-Diacyl-sn-glycero-3-phosphoinositol | HMDB | | 1-Phosphatidyl-1D-myo-inositol | HMDB | | 1-Phosphatidyl-myo-inositol | HMDB | | Phosphatidyl-1D-myo-inositol | HMDB | | Phosphatidylinositol | HMDB | | Phosphoinositides | HMDB | | Inositol phospholipids | HMDB | | Phosphatidylinositols | HMDB | | Phospholipids, inositide | HMDB | | PtdIns | HMDB | | Inositide phospholipids | HMDB | | Inositol, phosphatidyl | HMDB | | Phosphoglycerides, inositol | HMDB | | Phospholipids, inositol | HMDB | | Inositol phosphoglycerides | HMDB | | Phosphatidyl inositol | HMDB |
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| Chemical Formula | C11H19O13P |
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| Average Molecular Weight | 390.2345 |
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| Monoisotopic Molecular Weight | 390.056327206 |
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| IUPAC Name | [2,3-bis(formyloxy)propoxy]({[(2R,3S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid |
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| Traditional Name | 2,3-bis(formyloxy)propoxy[(2R,3S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC1C(O)[C@H](O)C(OP(O)(=O)OCC(COC=O)OC=O)[C@H](O)[C@H]1O |
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| InChI Identifier | InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1 |
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| InChI Key | GUBXYMKIJFOYOA-WSRCIYAPSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerophospholipids |
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| Sub Class | Glycerophosphoinositols |
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| Direct Parent | Phosphatidylinositols |
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| Alternative Parents | |
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| Substituents | - Diacylglycerophosphoinositol
- Inositol phosphate
- Cyclohexanol
- Dialkyl phosphate
- Cyclitol or derivatives
- Alkyl phosphate
- Dicarboxylic acid or derivatives
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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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 | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-03y1-1352149000-d88efb76f7886b51159a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0005-2429000000-eb25eae6f367048dab43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001d-9786000000-ef9de9b6628c1ae3f1d0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000b-8900000000-b353f13d30710ab1440f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000f-3039000000-ebc2bd0d92a4b2183e67 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-9263000000-6deaf9eca5534628df3c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9110000000-46ead7f49d30ae57b126 | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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