Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 16:12:58 UTC |
---|
Update Date | 2016-11-09 01:22:02 UTC |
---|
Accession Number | CHEM039270 |
---|
Identification |
---|
Common Name | PIP(18:0/20:3(8Z,11Z,14Z)) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonate | Generator |
|
---|
Chemical Formula | C50H92O18P2 |
---|
Average Molecular Mass | 1043.216 g/mol |
---|
Monoisotopic Mass | 1042.576 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid |
---|
Traditional Name | [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid |
---|
SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=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)C1([H])O)COC(=O)CCCCCCCCCCCCCCCCC |
---|
InChI Identifier | InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(53)66-42(40-64-43(52)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h11,13,17,19,22,24,41-42,45-51,54-57H,3-10,12,14-16,18,20-21,23,25-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b13-11+,19-17+,24-22+/t41-,42+,45?,46?,47?,48?,49-,50+/m1/s1 |
---|
InChI Key | SPAXWSCFUJSJSQ-MVHUMHMSSA-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
- 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
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00n4-9081000700-e8861a0ac88e69246142 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-2093201400-25d28c871738bfb104fa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-6892203411-866a1c7776026a75a62d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05ql-6094000300-4f5331b30b3bb3d1999a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-9083000100-5e5241f9a054775d07d4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9011000000-31387d9572e03ba1c718 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | Not Available |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | Not Available |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|