| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:31:49 UTC |
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| Updated at | 2020-11-18 16:38:15 UTC |
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| CannabisDB ID | CDB003248 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PE-NMe(20:1(11Z)/20:1(13Z)) |
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| Description | 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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| {3-[(11Z)-icos-11-enoyloxy]-2-[(13Z)-icos-13-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinate | Generator |
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| Chemical Formula | C46H88NO8P |
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| Average Molecular Weight | 814.18 |
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| Monoisotopic Molecular Weight | 813.6248 |
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| IUPAC Name | {3-[(11Z)-icos-11-enoyloxy]-2-[(13Z)-icos-13-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid |
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| Traditional Name | 3-[(11Z)-icos-11-enoyloxy]-2-[(13Z)-icos-13-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
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| InChI Identifier | InChI=1S/C46H88NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h15,17-18,20,44,47H,4-14,16,19,21-43H2,1-3H3,(H,50,51)/b17-15-,20-18- |
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| InChI Key | AZCNVHTWCHAPOH-GRFWKSNNSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. |
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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 | Glycerophosphoethanolamines |
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| Direct Parent | Monomethylphosphatidylethanolamines |
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| Alternative Parents | |
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| Substituents | - Monomethylphosphatidylethanolamine
- Phosphoethanolamine
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Amino acid or derivatives
- Secondary amine
- Secondary aliphatic amine
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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