Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 19:20:09 UTC |
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Update Date | 2016-11-09 01:22:09 UTC |
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Accession Number | CHEM039914 |
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Identification |
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Common Name | CerP(d18:1/16:0) |
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Class | Small Molecule |
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Description | A ceramide 1-phosphate that is the N-hexadecanoyl (palmitoyl) 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-Hexadecanoylsphing-4-enine-1-phosphate | ChEBI | N-Palmitoylsphing-4-enine-1-phosphate | ChEBI | N-Palmitoylsphingosine 1-phosphate | ChEBI | N-Hexadecanoylsphing-4-enine-1-phosphoric acid | Generator | N-Palmitoylsphing-4-enine-1-phosphoric acid | Generator | N-Palmitoylsphingosine 1-phosphoric acid | Generator | Ceramide phosphate | MetBuilder | N-(Hexadecanoyl)-1-phosphate-sphing-4-enine | MetBuilder | Ceramide phosphate(D18:1/16:0) | MetBuilder | N-(Hexadecanoyl)-1-phosphate-sphingosine | MetBuilder | N-(Hexadecanoyl)-1-phosphate-D-erythro-sphingosine | MetBuilder | N-(Hexadecanoyl)-1-phosphate-4-sphingenine | MetBuilder | N-(Hexadecanoyl)-1-phosphate-D-sphingosine | MetBuilder | N-(Hexadecanoyl)-1-phosphate-sphingenine | MetBuilder | N-(Hexadecanoyl)-1-phosphate-erythro-4-sphingenine | MetBuilder | N-(Hexadecanoyl)-sphing-4-enine-1-phosphate | HMDB | [(e,2S,3R)-2-(hexadecanoylamino)-3-Hydroxyoctadec-4-enyl] dihydrogen phosphate | HMDB |
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Chemical Formula | C34H68NO6P |
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Average Molecular Mass | 617.881 g/mol |
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Monoisotopic Mass | 617.478 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | {[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid |
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Traditional Name | C16 CerP |
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SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1 |
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InChI Key | UNRULDRRONAKLU-TURZORIXSA-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 (1 TMS) - 70eV, Positive | splash10-022a-9114256000-70029283243742b63ffc | 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 GC-MS | Predicted GC-MS Spectrum - GC-MS ("CerP(d18:1/16:0),1TMS,#1" TMS) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2000009000-9b49d4a6a5e50d9a0bfa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-9000007000-da48a526484a4a6e0f26 | 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 | splash10-00xr-0000197000-ca8198b56f63cdf30089 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-0010092000-ee5db710d22114fccbec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-4590000000-a35ff7a144ee7bc18e02 | 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 | HMDB0010700 |
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FooDB ID | FDB027850 |
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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 | 1PX |
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Wikipedia Link | Not Available |
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Chemspider ID | 4446694 |
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ChEBI ID | 73145 |
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PubChem Compound ID | 5283581 |
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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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