| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-10-03 17:55:12 UTC |
|---|
| Update Date | 2020-05-11 19:48:14 UTC |
|---|
| BMDB ID | BMDB0009959 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | PIP(18:1(11Z)/16:1(9Z)) |
|---|
| Description | PIP(18:1(11Z)/16:1(9Z)) 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(18:1(11Z)/16:1(9Z)) is made up of one 11Z-octadecenoyl(R1). |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| {[(1R,2R,3S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonate | Generator |
|
|---|
| Chemical Formula | C43H80O16P2 |
|---|
| Average Molecular Weight | 915.045 |
|---|
| Monoisotopic Molecular Weight | 914.492160492 |
|---|
| IUPAC Name | {[(1R,2R,3S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid |
|---|
| Traditional Name | [(1R,2R,3S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(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)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC |
|---|
| InChI Identifier | InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h13-16,35,38-43,46-49H,3-12,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b15-13-,16-14-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 |
|---|
| InChI Key | JCMXPVXKKYJZSF-QLHCOLALSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Glycerophospholipids |
|---|
| Sub Class | Glycerophosphoinositol phosphates |
|---|
| Direct Parent | Glycerophosphoinositol phosphates |
|---|
| Alternative Parents | |
|---|
| Substituents | - Glycerophosphoinositol phosphate
- 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
|
|---|
| Molecular Framework | Aliphatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Status | Expected but not Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | - Cell membrane
- Intracellular membrane
- Membrane
|
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
