| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 22:16:57 UTC |
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| Updated at | 2020-11-18 16:38:38 UTC |
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| CannabisDB ID | CDB004705 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PGP(20:0/22:1(13Z)) |
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| Description | PGP(20:0/22:1(13Z)) belongs to the class of glycerophosphoglycerophosphates, also called phosphatidylglycerophosphates (PGPs). These lipids contain a common glycerophosphate skeleton linked to at least one fatty acyl chain and a glycero-3-phosphate moiety. As is the case with diacylglycerols, phosphatidylglycerophosphates can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PGP(20:0/22:1(13Z)), in particular, consists of one eicosanoyl chain to the C-1 atom, and one 13Z-docosenoyl to the C-2 atom. In E. coli, PGPs can be found in the cytoplasmic membrane. The are synthesized by the addition of glycerol 3-phosphate to a CDP-diacylglycerol. In turn, PGPs are dephosphorylated to Phosphatidylglycerols (PGs) by the enzyme Phosphatidylglycerophosphatase. 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 | | Value | Source |
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| [(2S)-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonate | Generator |
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| Chemical Formula | C48H94O13P2 |
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| Average Molecular Weight | 941.22 |
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| Monoisotopic Molecular Weight | 940.617 |
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| IUPAC Name | [(2S)-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid |
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| Traditional Name | (2S)-3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
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| InChI Identifier | InChI=1S/C48H94O13P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(51)61-46(44-60-63(55,56)59-42-45(49)41-58-62(52,53)54)43-57-47(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,45-46,49H,3-16,18,20-44H2,1-2H3,(H,55,56)(H2,52,53,54)/b19-17-/t45-,46+/m0/s1 |
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| InChI Key | GKEASYWLQKLULP-BGJNLRDFSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. |
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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 | Glycerophosphoglycerophosphates |
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| Direct Parent | Phosphatidylglycerophosphates |
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| Alternative Parents | |
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| Substituents | - Diacylglycerophosphoglycerophosphate
- Sn-glycerol-3-phosphate
- Fatty acid ester
- Monoalkyl phosphate
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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