| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 18:05:46 UTC |
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| Updated at | 2020-11-18 16:35:44 UTC |
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| CannabisDB ID | CDB001131 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | TG(18:1(11Z)/16:0/18:2(9Z,12Z))[iso3] |
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| Description | TG(18:1(11Z)/16:0/18:2(9Z,12Z))[iso3] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(18:1(11Z)/16:0/18:2(9Z,12Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). 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 | C55H100O6 |
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| Average Molecular Weight | 857.38 |
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| Monoisotopic Molecular Weight | 856.752 |
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| IUPAC Name | (2R)-2-(hexadecanoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12-dienoate |
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| Traditional Name | (2R)-2-(hexadecanoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12-dienoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC |
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| InChI Identifier | InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19-20,23,25,27,52H,4-15,17-18,21-22,24,26,28-51H2,1-3H3/t52-/m0/s1 |
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| InChI Key | CKVYPEYQBVKVNX-MPLRIKRWSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule 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 | Glycerolipids |
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| Sub Class | Triradylcglycerols |
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| Direct Parent | Triacylglycerols |
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| Alternative Parents | |
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| Substituents | - Triacyl-sn-glycerol
- Octadecanoid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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