| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:00:44 UTC |
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| Update Date | 2020-05-11 19:50:49 UTC |
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| BMDB ID | BMDB0010149 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | PIP3(16:0/18:1(11Z)) |
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| Description | PIP3(16:0/18:1(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(16:0/18:1(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)-3-(hexadecanoyloxy)-2-[(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 | C43H84O22P4 |
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| Average Molecular Weight | 1077.018 |
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| Monoisotopic Molecular Weight | 1076.440472337 |
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| IUPAC Name | {[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(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)-3-(hexadecanoyloxy)-2-[(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)O[C@]([H])(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 |
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| InChI Identifier | InChI=1S/C43H84O22P4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)61-35(33-59-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h13,15,35,38-43,46-47H,3-12,14,16-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/b15-13-/t35-,38+,39?,40-,41+,42?,43?/m1/s1 |
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| InChI Key | HVCWYAAWJWOODE-ZRFGGARPSA-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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