| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:00:52 UTC |
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| Update Date | 2020-05-11 19:50:53 UTC |
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| BMDB ID | BMDB0010154 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | PIP3(18:1(11Z)/18:1(11Z)) |
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| Description | PIP3(18:1(11Z)/18:1(11Z)) belongs to the class of organic compounds known as phosphatidylinositol-3,4,5-trisphosphates. These are phosphatidylinositol bisphosphates in which the inositol moiety is substituted by a phosphate group at the C-3, C-4, and C-5 positions. PIP3(18:1(11Z)/18:1(11Z)) 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)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonate | Generator |
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| Chemical Formula | C45H86O22P4 |
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| Average Molecular Weight | 1103.056 |
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| Monoisotopic Molecular Weight | 1102.456122401 |
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| IUPAC Name | {[(1S,2S,3S)-3-({[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid |
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| Traditional Name | [(1S,2S,3S)-3-{[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCC\C([H])=C(\[H])CCCCCC |
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| InChI Identifier | InChI=1S/C45H86O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)61-35-37(63-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-62-71(59,60)67-42-40(48)43(64-68(50,51)52)45(66-70(56,57)58)44(41(42)49)65-69(53,54)55/h13-16,37,40-45,48-49H,3-12,17-36H2,1-2H3,(H,59,60)(H2,50,51,52)(H2,53,54,55)(H2,56,57,58)/b15-13-,16-14-/t37-,40+,41?,42-,43+,44?,45?/m1/s1 |
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| InChI Key | BWIZUOVVSBYNSM-UJKXEMHWSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phosphatidylinositol-3,4,5-trisphosphates. These are phosphatidylinositol bisphosphates in which the inositol moiety is substituted by a phosphate group at the C-3, C-4, and C-5 positions. |
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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-3,4,5-trisphosphates |
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| Alternative Parents | |
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| Substituents | - Diacylglycerophosphoinositol-3,4,5-trisphosphate
- 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
- 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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