| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 17:57:51 UTC |
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| Update Date | 2020-05-11 19:49:29 UTC |
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| BMDB ID | BMDB0010053 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | PIP2(16:1(9Z)/18:0) |
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| Description | PIP2(16:1(9Z)/18:0) belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety. PIP2(16:1(9Z)/18:0) 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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| {[(1S,2S,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonate | Generator |
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| Chemical Formula | C43H83O19P3 |
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| Average Molecular Weight | 997.039 |
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| Monoisotopic Molecular Weight | 996.474141447 |
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| IUPAC Name | {[(1S,2S,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
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| Traditional Name | [(1S,2S,3S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C43H83O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h14,16,35,38-43,46-48H,3-13,15,17-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b16-14-/t35-,38?,39?,40+,41+,42?,43+/m1/s1 |
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| InChI Key | MTJFVJARZNZQPD-JSCTYUCYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol 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 | Phosphatidylinositol-4,5-bisphosphates |
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| Alternative Parents | |
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| Substituents | - Diacylglycerophosphoinositol-4,5-bisphosphate
- 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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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Intracellular membrane
- Membrane
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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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| Spectra | |
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