Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 07:23:38 UTC |
---|
Update Date | 2016-11-09 01:21:29 UTC |
---|
Accession Number | CHEM036343 |
---|
Identification |
---|
Common Name | CDP-DG(18:1(11Z)/22:3(10Z,13Z,16Z)) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-2-[(10E,13E,16E)-docosa-10,13,16-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinate | Generator |
|
---|
Chemical Formula | C52H89N3O15P2 |
---|
Average Molecular Mass | 1058.238 g/mol |
---|
Monoisotopic Mass | 1057.577 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | {[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-2-[(10E,13E,16E)-docosa-10,13,16-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid |
---|
Traditional Name | [(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([(2R)-2-[(10E,13E,16E)-docosa-10,13,16-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid |
---|
SMILES | [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC |
---|
InChI Identifier | InChI=1S/C52H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11,13-14,16-17,19,21-22,39-40,44-45,49-51,58-59H,3-10,12,15,18,20,23-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b13-11+,16-14+,19-17+,22-21+/t44-,45-,49+,50?,51-/m1/s1 |
---|
InChI Key | YXFWEZRPMYWBJO-UBQKPCNRSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerophospholipids |
---|
Sub Class | CDP-glycerols |
---|
Direct Parent | CDP-diacylglycerols |
---|
Alternative Parents | |
---|
Substituents | - Cdp-diacylglycerol
- Pyrimidine ribonucleoside diphosphate
- Diacyl-glycerol-3-pyrophosphate
- Pentose-5-phosphate
- Pentose phosphate
- N-glycosyl compound
- Glycosyl compound
- Organic pyrophosphate
- Monosaccharide phosphate
- Hydroxypyrimidine
- Monoalkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Pyrimidine
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Monosaccharide
- Hydropyrimidine
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1911000100-ec333c92bb26559fb4d4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-2921000100-f5d27ed85b4b2ccc2c81 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-4922000000-3d02e27fa83f33b3ad70 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-4493000300-95ed430212b6b72d7e58 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03e9-7694100020-a21c1ebd3e34712cf3d0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bw9-5911000000-bd9cb565cd62e5d8e7a2 | 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 | Not Available |
---|
FooDB ID | Not Available |
---|
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 | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | Not Available |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|