Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 00:13:53 UTC |
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Update Date | 2016-11-09 01:22:18 UTC |
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Accession Number | CHEM040633 |
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Identification |
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Common Name | SM(d18:1/18:1(11Z)) |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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 | C41H81N2O6P |
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Average Molecular Mass | 729.081 g/mol |
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Monoisotopic Mass | 728.583 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium |
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Traditional Name | (2-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium |
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SMILES | [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(O)=N[C@@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,32,34,39-40,44H,6-15,17,19-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b18-16+,34-32+/t39-,40+/m0/s1 |
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InChI Key | FZMKZVXNTLAHFD-QYSLPYOWSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Sphingolipids |
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Sub Class | Phosphosphingolipids |
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Direct Parent | Phosphosphingolipids |
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Alternative Parents | |
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Substituents | - Sphingoid-1-phosphate or derivatives
- Phosphocholine
- Dialkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Secondary alcohol
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organooxygen compound
- Organonitrogen compound
- 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 | splash10-01ua-6020290300-4dc1ec3d0e81aefa1c74 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003r-2051190000-57d715c6a31042bd2a27 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0019-9180043000-591832575def5110a34c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0010003900-49486a73f3946791f7fb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00vl-1060029200-c2c8e5435074cf3acfcd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-005c-9071000000-2ca4b27bf14c36f9d722 | 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 | Not Available |
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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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