| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 20:24:55 UTC |
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| Update Date | 2016-11-09 01:22:13 UTC |
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| Accession Number | CHEM040291 |
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| Identification |
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| Common Name | LysoPE(22:2(13Z,16Z)/0:0) |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C27H52NO7P |
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| Average Molecular Mass | 533.687 g/mol |
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| Monoisotopic Mass | 533.348 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2-aminoethoxy)[(2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-hydroxypropoxy]phosphinic acid |
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| Traditional Name | 2-aminoethoxy((2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-hydroxypropoxy)phosphinic acid |
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| SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCCCC(=O)OC[C@@]([H])(O)COP(O)(=O)OCCN |
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| InChI Identifier | InChI=1S/C27H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,26,29H,2-5,8,11-25,28H2,1H3,(H,31,32)/b7-6+,10-9+/t26-/m1/s1 |
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| InChI Key | XXZVISSNQKLBNF-HDPTYEICSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine. |
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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 | Glycerophosphoethanolamines |
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| Direct Parent | 1-acyl-sn-glycero-3-phosphoethanolamines |
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| Alternative Parents | |
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| Substituents | - 1-monoacyl-sn-glycero-3-phosphoethanolamine
- Phosphoethanolamine
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Secondary alcohol
- Carboxylic acid ester
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9103020000-bb61838e31344b9def74 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9102000000-d6fe4b836efc29fb90a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9022000000-914256f31112c40cc132 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00li-1209230000-6311200c6b1295acdae6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00n3-7519000000-330a960f6261eb3022de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-9101000000-efb6d2c1016f54fa6826 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 134780272 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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