| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 17:56:43 UTC |
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| Updated at | 2020-11-18 16:35:38 UTC |
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| CannabisDB ID | CDB000997 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PC(16:0/18:3(6Z,9Z,12Z)) |
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| Description | PC(16:0/18:3(6Z,9Z,12Z)) 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(16:0/18:3(6Z,9Z,12Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 6Z,9Z,12Z-octadecatrienoyl 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 | C42H78NO8P |
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| Average Molecular Weight | 756.04 |
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| Monoisotopic Molecular Weight | 755.5465 |
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| IUPAC Name | (2-{[(2R)-3-(hexadecanoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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| Traditional Name | (2-{[(2R)-3-(hexadecanoyloxy)-2-(octadeca-6,9,12-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC |
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| InChI Identifier | InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,25,27,40H,6-13,15,17-19,22-24,26,28-39H2,1-5H3/t40-/m1/s1 |
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| InChI Key | CNNSEHUKQJCGTE-RRHRGVEJSA-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
- 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 oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Amine
- Organic salt
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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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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