| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:18:37 UTC |
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| Updated at | 2020-11-18 16:38:04 UTC |
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| CannabisDB ID | CDB003051 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PC(18:0/20:1(13Z)) |
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| Description | PC(18:0/20:1(13Z)) 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(18:0/20:1(13Z)), in particular, consists of one octadecanoyl chain to the C-1 atom, and one 13Z-eicosenoyl 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. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C46H90NO8P |
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| Average Molecular Weight | 816.2 |
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| Monoisotopic Molecular Weight | 815.6404 |
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| IUPAC Name | (2-{[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
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| InChI Identifier | InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,44H,6-15,17,19-43H2,1-5H3/b18-16-/t44-/m1/s1 |
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| InChI Key | JYMPBNUSVAGSEH-XMJUQRDCSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerophospholipids |
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| Sub Class | Glycerophosphocholines |
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| Direct Parent | Phosphatidylcholines |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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