Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 19:20:23 UTC |
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Update Date | 2016-11-09 01:22:09 UTC |
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Accession Number | CHEM039920 |
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Identification |
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Common Name | CerP(d18:1/26:0) |
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Class | Small Molecule |
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Description | A ceramide 1-phosphate that is the N-hexacosanoyl derivative of sphingosine. |
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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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N-(Hexacosanoyl)sphing-4-enine 1-phosphate | ChEBI | N-(Hexacosanoyl)sphing-4-enine 1-phosphoric acid | Generator | Ceramide phosphate | MetBuilder | N-(Hexacosanoyl)-1-phosphate-sphing-4-enine | MetBuilder | Ceramide phosphate(D18:1/26:0) | MetBuilder | N-(Hexacosanoyl)-1-phosphate-sphingosine | MetBuilder | N-(Hexacosanoyl)-1-phosphate-D-erythro-sphingosine | MetBuilder | N-(Hexacosanoyl)-1-phosphate-4-sphingenine | MetBuilder | N-(Hexacosanoyl)-1-phosphate-D-sphingosine | MetBuilder | N-(Hexacosanoyl)-1-phosphate-sphingenine | MetBuilder | N-(Hexacosanoyl)-1-phosphate-erythro-4-sphingenine | MetBuilder | N-(Hexacosanoyl)-sphing-4-enine-1-phosphate | HMDB | [(e,2S,3R)-3-Hydroxy-2-(tetracosanoylamino)icos-4-enyl] dihydrogen phosphate | HMDB | CerP(D18:1/26:0) | ChEBI | N-Hexacosanoylsphingosine 1-phosphoric acid | Generator, HMDB |
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Chemical Formula | C44H88NO6P |
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Average Molecular Mass | 758.146 g/mol |
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Monoisotopic Mass | 757.635 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid |
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Traditional Name | [(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxyphosphonic acid |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C44H88NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46H,3-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/b39-37+/t42-,43+/m0/s1 |
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InChI Key | APJQQWPKXQLDRV-GVOPMEMSSA-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
- Phosphoethanolamine
- Monoalkyl phosphate
- Fatty amide
- N-acyl-amine
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carboxylic acid derivative
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-2000000900-929e3da9779203eea82e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-9000000700-8682cde3b45739eaf291 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bt9-0000019700-7ad63bc356233afb33e5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-1100009200-7c587bf8366b909d8fa5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9772000000-8da6abf2814366cb9536 | 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 | HMDB0010706 |
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FooDB ID | FDB027856 |
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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 | 24765760 |
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ChEBI ID | 73135 |
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PubChem Compound ID | 53480651 |
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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 | |
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