| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-30 20:15:40 UTC |
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| Updated at | 2020-11-18 16:38:02 UTC |
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| CannabisDB ID | CDB003007 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | PS(16:0/20:1(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 | Not Available |
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| Chemical Formula | C42H80NO10P |
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| Average Molecular Weight | 790.07 |
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| Monoisotopic Molecular Weight | 789.552 |
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| IUPAC Name | (2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-[(13Z)-icos-13-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid |
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| Traditional Name | (2S)-2-amino-3-{[(2R)-3-(hexadecanoyloxy)-2-[(13Z)-icos-13-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC)C(O)=O |
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| InChI Identifier | InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,38-39H,3-12,14,16-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-/t38-,39+/m1/s1 |
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| InChI Key | APERNKLYFFTUGB-SALCBGBZSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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 | PS(16:0/20:1(13Z)), TMS_1_3, 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 | splash10-0pb9-0000339300-dda228ba19f14d79be73 | 2016-09-19 | 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 | Not Available |
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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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