Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 16:25:39 UTC |
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Update Date | 2016-11-09 01:22:03 UTC |
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Accession Number | CHEM039317 |
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Identification |
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Common Name | PIP(20:2(11Z,14Z)/16:0) |
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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,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonate | Generator |
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Chemical Formula | C45H84O16P2 |
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Average Molecular Mass | 943.099 g/mol |
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Monoisotopic Mass | 942.523 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {[(1R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid |
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Traditional Name | [(1R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid |
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SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCC(=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)CCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,37,40-45,48-51H,3-10,12,14-16,19-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11+,18-17+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 |
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InChI Key | KUFGURKACZGYHD-GVBBCJCQSA-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 | splash10-002p-3092006116-f120460951c780f622f2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-0095004002-80b598ce9d74bef3b0ea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-5983223111-9ece5b348114a733cce9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4r-4097003104-c02d6b98cd2236b60eec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0570-9058000001-92803fa4f47f0b42e5ad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9011000000-b7f3f0733022ddc03117 | 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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