| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:33:08 UTC |
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| Updated at | 2020-11-18 16:38:15 UTC |
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| CannabisDB ID | CDB003268 |
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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(13Z)/22:0) |
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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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| [2-(Docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinate | Generator |
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| Chemical Formula | C48H94NO8P |
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| Average Molecular Weight | 844.25 |
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| Monoisotopic Molecular Weight | 843.6717 |
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| IUPAC Name | [2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid |
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| Traditional Name | 2-(docosanoyloxy)-3-[(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)CCCCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C48H94NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h15,17,46,49H,4-14,16,18-45H2,1-3H3,(H,52,53)/b17-15- |
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| InChI Key | NGLIMXNSSRDTDA-ICFOKQHNSA-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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