Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 19:20:29 UTC |
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Update Date | 2016-11-09 01:22:09 UTC |
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Accession Number | CHEM039921 |
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Identification |
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Common Name | CerP(d18:1/26:1(17Z)) |
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Class | Small Molecule |
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Description | Not Available |
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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 | Value | Source |
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(17E)-N-[(2S,3R,4E)-3-Hydroxy-1-(phosphonooxy)icos-4-en-2-yl]hexacos-17-enimidate | Generator |
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Chemical Formula | C46H90NO6P |
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Average Molecular Mass | 784.201 g/mol |
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Monoisotopic Mass | 783.651 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (17E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)icos-4-en-2-yl]hexacos-17-enimidic acid |
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Traditional Name | (17E)-N-[(2S,3R,4E)-3-hydroxy-1-(phosphonooxy)icos-4-en-2-yl]hexacos-17-enimidic acid |
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SMILES | [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCCCC(O)=N[C@@]([H])(COP(O)(O)=O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/b19-17+,41-39+/t44-,45+/m0/s1 |
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InChI Key | GYHZLVGNXJLGPV-FUMNPDNASA-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
- Monoalkyl phosphate
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- 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
- Organooxygen compound
- Organonitrogen compound
- 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 | splash10-014r-0003209500-35b5285a4c176b1097b1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01bi-0007109000-78deb9df70382ce613ff | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06r2-0029004100-c0d90379abb5b72b49f3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-003s-9001000800-697f18167e76f9d981b6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9001000000-d365711ffcb854600727 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-edfb1d0d0c979adccd73 | 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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