| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:27:45 UTC |
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| Update Date | 2020-04-22 15:19:07 UTC |
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| MCDB ID | BMDB0006953 |
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| Secondary Accession Numbers | |
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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 is possibly soluble (in water) and 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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| [(2S)-2,3-Bis(formyloxy)propoxy]({[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinate | Generator |
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| Chemical Formula | C11H19O13P |
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| Average Molecular Weight | 390.234 |
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| Monoisotopic Molecular Weight | 390.05632767 |
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| IUPAC Name | [(2S)-2,3-bis(formyloxy)propoxy]({[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid |
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| Traditional Name | 1-phosphatidyl-D-myo-inositol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](COC=O)(COP(O)(=O)OC1([H])[C@@]([H])(O)[C@@]([H])(O)C([H])(O)[C@]([H])(O)[C@@]1([H])O)OC=O |
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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-RYJPWIOHSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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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| | Spectrum Type | Description | Splash Key | Deposition Date | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dj-1419000000-08c5bc75056086c4b5a8 | 2019-02-22 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p2-8869000000-72eaa1288b88098a7222 | 2019-02-22 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gwb-6900000000-66df81cdb389a8c99d0b | 2019-02-22 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01p6-2029000000-652f884ee82f889f4d0c | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-054o-9266000000-43c537134a950878d534 | 2019-02-23 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9010000000-c00ebd4a0e7d9b7a8edf | 2019-02-23 | View Spectrum |
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| Concentrations |
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| Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | Not Available |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| General References | - Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692 ]
- Jensen RG, Ferris AM, Lammi-Keefe CJ: The composition of milk fat. J Dairy Sci. 1991 Sep;74(9):3228-43. doi: 10.3168/jds.S0022-0302(91)78509-3. [PubMed:1779072 ]
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