| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 17:01:13 UTC |
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| Updated at | 2021-01-04 18:49:23 UTC |
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| CannabisDB ID | CDB005834 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Isotetrahyrocannabinol |
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| Description | Isotetrahydrocannabinol, also known as delta-4-Isotetrahydrocannabinol or Del4isoTHC, belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Isotetrahyrocannabinol is also classified as a phytocannabinoid. Isotetrahydrocannabinol is a derivative of Tetrahydrocannabinol (THC) which is the principal psychoactive constituent of cannabis. Computational studies with Isotetrahyrocannabinol suggest that it may bind strongly to the estrogen receptor beta and could have anti-cancer effects (PMID: 32116130 ). It is one of several cannabinoid compounds found in cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C21H30O2 |
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| Average Molecular Weight | 314.47 |
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| Monoisotopic Molecular Weight | 314.2246 |
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| IUPAC Name | 9-methyl-5-pentyl-12-(propan-2-ylidene)-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-3-ol |
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| Traditional Name | 9-methyl-5-pentyl-12-(propan-2-ylidene)-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-3-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCC1=CC(O)=C2C3CC(C)(CCC3=C(C)C)OC2=C1 |
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| InChI Identifier | InChI=1S/C21H30O2/c1-5-6-7-8-15-11-18(22)20-17-13-21(4,23-19(20)12-15)10-9-16(17)14(2)3/h11-12,17,22H,5-10,13H2,1-4H3 |
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| InChI Key | CTUPXHOEXDMXQS-UHFFFAOYSA-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 | Isotetrahyrocannabinol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | Not Available |
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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 | 15347840 |
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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 | 14060715 |
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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 | - Bhattacharjee A, Hossain MU, Chowdhury ZM, Rahman SMA, Bhuyan ZA, Salimullah M, Keya CA: Insight of druggable cannabinoids against estrogen receptor beta in breast cancer. J Biomol Struct Dyn. 2020 Mar 11:1-10. doi: 10.1080/07391102.2020.1737233. [PubMed:32116130 ]
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