| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:35:51 UTC |
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| Updated at | 2020-11-18 16:35:09 UTC |
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| CannabisDB ID | CDB000415 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Delta-9-tetrahydrocannabiorcolic acid |
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| Description | Delta-9-Tetrahydrocannabiorcolic acid, also known as THCA-C1, belongs to the organic compounds known as 2,2-dimethyl-1-benzopyrans. Delta-9-Tetrahydrocannabiorcolic acid is one of more than 120 cannabinoid compounds that are known in the cannabis plant. Delta-9-tetrahydrocannabiorcolic acid belongs to the Delta-9-tetrahydrocannabinol class of cannabinoid compounds in cannabis compound classification. (PMID: 6991645 ). It belongs to the delta-9-tetrahydrocannabinolic acid class of cannabinoid compounds in the cannabis plant that has CH3 substituent positioning on C-3, a lighter-chain phytocannabinoid than delta-9-tetrahydrocannabinolic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (6AS,10ar)-1-hydroxy-3,6,6,9-tetramethyl-6H,6ah,7H,8H,10ah-benzo[c]isochromene-2-carboxylate | Generator |
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| Chemical Formula | C18H22O4 |
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| Average Molecular Weight | 302.37 |
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| Monoisotopic Molecular Weight | 302.1518 |
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| IUPAC Name | (6aS,10aR)-1-hydroxy-3,6,6,9-tetramethyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid |
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| Traditional Name | (6aS,10aR)-1-hydroxy-3,6,6,9-tetramethyl-6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=C[C@@H]2[C@H](CC1)C(C)(C)OC1=CC(C)=C(C(O)=O)C(O)=C21 |
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| InChI Identifier | InChI=1S/C18H22O4/c1-9-5-6-12-11(7-9)15-13(22-18(12,3)4)8-10(2)14(16(15)19)17(20)21/h7-8,11-12,19H,5-6H2,1-4H3,(H,20,21)/t11-,12+/m1/s1 |
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| InChI Key | BWFHYGJGKLAXKO-NEPJUHHUSA-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 | Solid |
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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 | Delta-9-tetrahydrocannabiorcolic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Delta-9-tetrahydrocannabiorcolic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Delta-9-tetrahydrocannabiorcolic acid, 2 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 | 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 | - Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
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