Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 16:23:05 UTC |
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Update Date | 2016-11-09 01:22:03 UTC |
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Accession Number | CHEM039307 |
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Identification |
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Common Name | PIP(18:3(6Z,9Z,12Z)/18:0) |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonate | Generator |
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Chemical Formula | C45H82O16P2 |
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Average Molecular Mass | 941.083 g/mol |
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Monoisotopic Mass | 940.508 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid |
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Traditional Name | [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid |
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SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C45H82O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17,19,23,25,37,40-45,48-51H,3-10,12,14-16,18,20-22,24,26-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11+,19-17+,25-23+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 |
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InChI Key | OQXUKZPPZIKCGL-ZCBDIGQZSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. |
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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 | Glycerophosphoinositol phosphates |
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Direct Parent | Glycerophosphoinositol phosphates |
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Alternative Parents | |
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Substituents | - Glycerophosphoinositol phosphate
- Diacylglycerophosphoinositol
- Glycerophosphoinositol
- Inositol phosphate
- Dialkyl phosphate
- Monoalkyl phosphate
- Fatty acid ester
- Cyclohexanol
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Dicarboxylic acid or derivatives
- Cyclitol or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02mm-3091107016-d0ee69f8a0e1ffecd225 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02mi-0096004002-96e4ec3df8e3a4eb3c47 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-6895144211-e6a8e69ebb11baad443e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-056r-3091003003-eabd03261c47fc53148e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-8093001001-63b9c8e8646d88bb69db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9010000000-7a954d285f3f92ed4fe2 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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