Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-03-30 18:27:08 UTC |
---|
Updated at | 2020-11-18 16:36:14 UTC |
---|
CannabisDB ID | CDB001444 |
---|
Secondary Accession Numbers | Not Available |
---|
Cannabis Compound Identification |
---|
Common Name | TG(16:0/22:0/20:1(13Z)) |
---|
Description | This compound is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
---|
Structure | |
---|
Synonyms | Value | Source |
---|
1-palmitoyl-2-behenoyl-3-paullinoyl-glycerol | SMPDB | TG(16:0/22:0/20:1) | SMPDB | TG(16:0/22:0/20:1n7) | SMPDB | TG(16:0/22:0/20:1w7) | SMPDB | TG(58:1) | SMPDB | Tag(16:0/22:0/20:1(13Z)) | SMPDB | Tag(16:0/22:0/20:1) | SMPDB | Tag(16:0/22:0/20:1n7) | SMPDB | Tag(16:0/22:0/20:1w7) | SMPDB | Tag(58:1) | SMPDB | Triacylglycerol(16:0/22:0/20:1(13Z)) | SMPDB | Triacylglycerol(16:0/22:0/20:1) | SMPDB | Triacylglycerol(16:0/22:0/20:1n7) | SMPDB | Triacylglycerol(16:0/22:0/20:1w7) | SMPDB | Triacylglycerol(58:1) | SMPDB | Triacylglycerol | SMPDB | Triglyceride | SMPDB | TG(16:0/22:0/20:1(13Z)) | SMPDB | (2S)-1-(Hexadecanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propan-2-yl docosanoic acid | Generator |
|
---|
Chemical Formula | C61H116O6 |
---|
Average Molecular Weight | 945.59 |
---|
Monoisotopic Molecular Weight | 944.8772 |
---|
IUPAC Name | (2S)-1-(hexadecanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propan-2-yl docosanoate |
---|
Traditional Name | (2S)-1-(hexadecanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propan-2-yl docosanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
---|
InChI Identifier | InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h20,23,58H,4-19,21-22,24-57H2,1-3H3/b23-20-/t58-/m0/s1 |
---|
InChI Key | LHHSTHRLPCGNHM-DYKNZTCSSA-N |
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
Ontology |
---|
|
Not Available | Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | logP | Not Available | Not Available |
|
---|
Predicted Properties | [] |
---|
Spectra |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
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 |
|
---|
NMR | Not Available |
---|
Pathways |
---|
Pathways | Not Available |
---|
Protein Targets |
---|
Enzymes | Not Available |
---|
Transporters | Not Available |
---|
Metal Bindings | Not Available |
---|
Receptors | Not Available |
---|
Transcriptional Factors | Not Available |
---|
Concentrations Data |
---|
| Not Available |
---|
External Links |
---|
HMDB ID | Not Available |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FoodDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | Not Available |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
References |
---|
General References | Not Available |
---|