Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-27 01:25:34 UTC |
---|
Update Date | 2016-11-09 01:22:27 UTC |
---|
Accession Number | CHEM041356 |
---|
Identification |
---|
Common Name | PGP(18:3(6Z,9Z,12Z)/18:0) |
---|
Class | Small Molecule |
---|
Description | |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
PGP(18:3(6Z,9Z,12Z)/18:0) | Lipid Annotator | 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid | Lipid Annotator, HMDB | PGP(36:3) | Lipid Annotator, HMDB | 1-g-linolenoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) | Lipid Annotator, HMDB | 1-(6Z,9Z,12Z-octadecatrienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) | Lipid Annotator, HMDB | PGP(18:3/18:0) | Lipid Annotator, HMDB | 1-gamma-Linolenoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) | HMDB | PGP(18:3n6/18:0) | HMDB | PGP(18:3W6/18:0) | HMDB | [(2S)-2-Hydroxy-3-({hydroxy[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonate | Generator |
|
---|
Chemical Formula | C42H78O13P2 |
---|
Average Molecular Mass | 853.008 g/mol |
---|
Monoisotopic Mass | 852.492 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid |
---|
Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid |
---|
SMILES | CCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC[C@@]([H])(O)COP(=O)(O)O |
---|
InChI Identifier | InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,39-40,43H,3-10,12,14-16,18,20-22,24,26-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,19-17-,25-23-/t39-,40+/m0/s1 |
---|
InChI Key | BUTGJPALEJEZBL-VLJMGXKQSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerophospholipids |
---|
Sub Class | Glycerophosphoglycerophosphates |
---|
Direct Parent | Phosphatidylglycerophosphates |
---|
Alternative Parents | |
---|
Substituents | - Diacylglycerophosphoglycerophosphate
- Sn-glycerol-3-phosphate
- Fatty acid ester
- Monoalkyl phosphate
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic 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 | splash10-0ldr-1290062150-45457accc616ed6cf210 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2292022110-96c41ab3789558bca731 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9485133300-8e263f10b4a11beea7f6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-3090020020-9b067dab4ffdfd21b8db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9050000000-add0af5aeb5e5f1c2757 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9010000000-66115fd2c27315098ce3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-3112009880-35327b13987a0bac56be | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1401009800-d1248054642c87508cbc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0079-0431900000-06505615cf451e02f53c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000000090-7c6ca3412dafd58f3fd0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ugj-9080171050-e9cdfb16f7a1a231a09b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-7093110000-f56b42274ccd37678abd | 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 | HMDB0013564 |
---|
FooDB ID | FDB029564 |
---|
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 | 35032741 |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 53481882 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|