| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 17:49:44 UTC |
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| Updated at | 2020-11-18 16:35:35 UTC |
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| CannabisDB ID | CDB000891 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | DG(18:1(11Z)/18:2(9Z,12Z)/0:0) |
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| Description | DG(18:1(11Z)/18:2(9Z,12Z)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(18:1(11Z)/18:2(9Z,12Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway. 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 | C39H70O5 |
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| Average Molecular Weight | 618.97 |
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| Monoisotopic Molecular Weight | 618.5223 |
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| IUPAC Name | (2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl octadeca-9,12-dienoate |
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| Traditional Name | (2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl octadeca-9,12-dienoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](CO)(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC |
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| InChI Identifier | InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,37,40H,3-11,16-17,19,21-36H2,1-2H3/t37-/m0/s1 |
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| InChI Key | MVVNDYZCYMTEHS-QNGWXLTQSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Lineolic acids and derivatives |
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| Direct Parent | Lineolic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Octadecanoid
- 1,2-acyl-sn-glycerol
- Diacylglycerol
- Diradylglycerol
- Fatty acid ester
- Glycerolipid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Primary alcohol
- Alcohol
- 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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| Spectra |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | DG(18:1(11Z)/18:2(9Z,12Z)/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | FDB024384 |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | Not Available |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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