Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 19:20:10 UTC |
---|
Update Date | 2016-11-09 01:22:09 UTC |
---|
Accession Number | CHEM039915 |
---|
Identification |
---|
Common Name | CerP(d18:1/18:0) |
---|
Class | Small Molecule |
---|
Description | A ceramide 1-phosphate that is the N-octadecananoyl (stearoyl) derivative of sphingosine. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
C18 CerP | ChEBI | N-Octadecanoylsphing-4-enine 1-phosphate | ChEBI | N-Stearoylsphing-4-enine 1-phosphate | ChEBI | N-Stearoylsphingosine 1-phosphate | ChEBI | N-Octadecanoylsphing-4-enine 1-phosphoric acid | Generator | N-Stearoylsphing-4-enine 1-phosphoric acid | Generator | N-Stearoylsphingosine 1-phosphoric acid | Generator | Ceramide phosphate | MetBuilder | N-(Octadecanoyl)-1-phosphate-sphing-4-enine | MetBuilder | Ceramide phosphate(D18:1/18:0) | MetBuilder | N-(Octadecanoyl)-1-phosphate-sphingosine | MetBuilder | N-(Octadecanoyl)-1-phosphate-D-erythro-sphingosine | MetBuilder | N-(Octadecanoyl)-1-phosphate-4-sphingenine | MetBuilder | N-(Octadecanoyl)-1-phosphate-D-sphingosine | MetBuilder | N-(Octadecanoyl)-1-phosphate-sphingenine | MetBuilder | N-(Octadecanoyl)-1-phosphate-erythro-4-sphingenine | MetBuilder | N-(Octadecanoyl)-sphing-4-enine-1-phosphate | HMDB | [(e,2S,3R)-3-Hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate | HMDB |
|
---|
Chemical Formula | C36H72NO6P |
---|
Average Molecular Mass | 645.934 g/mol |
---|
Monoisotopic Mass | 645.510 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | {[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}phosphonic acid |
---|
Traditional Name | C18 CerP |
---|
SMILES | CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC |
---|
InChI Identifier | InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1 |
---|
InChI Key | ZQQLMECVOXKFJK-NXCSZAMKSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Sphingolipids |
---|
Sub Class | Phosphosphingolipids |
---|
Direct Parent | Phosphosphingolipids |
---|
Alternative Parents | |
---|
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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
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 GC-MS | Predicted GC-MS Spectrum - GC-MS ("CerP(d18:1/18:0),1TMS,#1" TMS) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000197000-a4d61ca5d6c47d158f83 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-1100092000-64bcd7b593825ba2a80f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-8690000000-bdfc25d8722174480461 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2000009000-8300713cd59c69f96d37 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-9000007000-0f5db15f8caea78936e2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB0010701 |
---|
FooDB ID | FDB027851 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | 4446696 |
---|
ChEBI ID | 73144 |
---|
PubChem Compound ID | 5283583 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|