| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:27:28 UTC |
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| Updated at | 2020-11-18 16:38:11 UTC |
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| CannabisDB ID | CDB003183 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PE-NMe(18:3(6Z,9Z,12Z)/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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| {2-[(13Z)-icos-13-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinate | Generator |
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| Chemical Formula | C44H80NO8P |
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| Average Molecular Weight | 782.1 |
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| Monoisotopic Molecular Weight | 781.5622 |
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| IUPAC Name | {2-[(13Z)-icos-13-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid |
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| Traditional Name | 2-[(13Z)-icos-13-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC |
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| InChI Identifier | InChI=1S/C44H80NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h13-16,19,22,26,28,42,45H,4-12,17-18,20-21,23-25,27,29-41H2,1-3H3,(H,48,49)/b15-13-,16-14-,22-19-,28-26- |
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| InChI Key | OKTLXQUUUMEAER-XFRWCMRCSA-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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