| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:00:41 UTC |
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| Update Date | 2020-05-11 19:50:48 UTC |
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| BMDB ID | BMDB0010147 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | PIP3(16:0/16:0) |
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| Description | PIP3(16:0/16:0) 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(16:0/16:0) 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)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonate | Generator |
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| Chemical Formula | C41H82O22P4 |
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| Average Molecular Weight | 1050.98 |
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| Monoisotopic Molecular Weight | 1050.424822272 |
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| IUPAC Name | {[(1S,2S,3S)-3-({[(2R)-2,3-bis(hexadecanoyloxy)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(hexadecanoyloxy)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@@](COC(=O)CCCCCCCCCCCCCCC)(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)CCCCCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36+,37?,38-,39+,40?,41?/m1/s1 |
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| InChI Key | ZSZXYWFCIKKZBT-PNONUDFCSA-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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