| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 17:56:11 UTC |
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| Update Date | 2020-05-11 19:48:42 UTC |
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| BMDB ID | BMDB0009994 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | PIP(18:3(6Z,9Z,12Z)/18:1(11Z)) |
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| Description | PIP(18:3(6Z,9Z,12Z)/18:1(11Z)) belongs to the family of glycerophosphoinositol phosphates, which are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. Their general formula is O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](CO(R1))O(R2))[C@H](OP(O)(O)=O)[C@@H]1O, where R1-R2 are fatty acid chains PIP(18:3(6Z,9Z,12Z)/18:1(11Z)) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1). |
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| Structure | |
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| Synonyms | | Value | Source |
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| {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonate | Generator |
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| Chemical Formula | C48H86O18P2 |
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| Average Molecular Weight | 1013.146 |
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| Monoisotopic Molecular Weight | 1012.528939925 |
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| IUPAC Name | {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid |
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| Traditional Name | [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy)phosphoryl]oxy}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[C@@]([H])(O)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)COC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC |
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| InChI Identifier | InChI=1S/C48H86O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(50)62-38-40(64-42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-61-35-39(49)36-63-68(59,60)66-48-45(54)43(52)44(53)47(46(48)55)65-67(56,57)58/h11,13-14,16-17,19,23,25,39-40,43-49,52-55H,3-10,12,15,18,20-22,24,26-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,16-14-,19-17-,25-23-/t39-,40+,43?,44?,45?,46-,47-,48+/m1/s1 |
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| InChI Key | GXJTZOHICIENQM-VYPBIIJYSA-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
- Monoalkylglycerophosphoinositol
- Glycerophosphoinositol
- Inositol phosphate
- Alkyldiacylglycerol
- Glycerolipid
- Dialkyl phosphate
- Monoalkyl phosphate
- Glycerol ether
- 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
- Ether
- Dialkyl ether
- 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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