| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-03-30 20:33:16 UTC |
|---|
| Updated at | 2020-11-18 16:38:15 UTC |
|---|
| CannabisDB ID | CDB003270 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | PC(20:1(13Z)/22:0) |
|---|
| Description | PC(20:1(13Z)/22:0) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(20:1(13Z)/22:0), in particular, consists of one 13Z-eicosenoyl chain to the C-1 atom, and one docosanoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate. This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C50H98NO8P |
|---|
| Average Molecular Weight | 872.31 |
|---|
| Monoisotopic Molecular Weight | 871.703 |
|---|
| IUPAC Name | (2-{[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium |
|---|
| Traditional Name | (2-{[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
|---|
| InChI Identifier | InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19,48H,6-16,18,20-47H2,1-5H3/b19-17-/t48-/m1/s1 |
|---|
| InChI Key | AUXXPRWCNVSFPD-IOVWWOAPSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Glycerophospholipids |
|---|
| Sub Class | Glycerophosphocholines |
|---|
| Direct Parent | Phosphatidylcholines |
|---|
| Alternative Parents | |
|---|
| Substituents | - Diacylglycero-3-phosphocholine
- Phosphocholine
- Choline
- Fatty acid ester
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Quaternary ammonium salt
- Tetraalkylammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic salt
- Organic cation
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
