Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:01:16 UTC |
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Update Date | 2022-09-22 17:44:20 UTC |
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HMDB ID | HMDB0247002 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | delta8-Tetrahydrocannabinol |
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Description | delta8-Tetrahydrocannabinol, also known as delta-6-THC, belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review a significant number of articles have been published on delta8-Tetrahydrocannabinol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Delta8-tetrahydrocannabinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically delta8-Tetrahydrocannabinol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCCCCC1=CC(O)=C2C3CC(C)=CCC3C(C)(C)OC2=C1 InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3 |
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Synonyms | Value | Source |
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Δ8-tetrahydrocannabinol | Generator | Δ-8-tetrahydrocannabinol | HMDB | delta-6-THC | HMDB |
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Chemical Formula | C21H30O2 |
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Average Molecular Weight | 314.469 |
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Monoisotopic Molecular Weight | 314.224580206 |
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IUPAC Name | 6,6,9-trimethyl-3-pentyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-ol |
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Traditional Name | 6,6,9-trimethyl-3-pentyl-6aH,7H,10H,10aH-benzo[c]isochromen-1-ol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1=CC(O)=C2C3CC(C)=CCC3C(C)(C)OC2=C1 |
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InChI Identifier | InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3 |
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InChI Key | HCAWPGARWVBULJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 2,2-dimethyl-1-benzopyrans |
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Alternative Parents | |
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Substituents | - 2,2-dimethyl-1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - delta8-Tetrahydrocannabinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0597-4090000000-170fa6de948df9fcb992 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - delta8-Tetrahydrocannabinol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - delta8-Tetrahydrocannabinol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - delta8-Tetrahydrocannabinol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta8-Tetrahydrocannabinol 10V, Positive-QTOF | splash10-014i-0009000000-6dd53725bf860479185f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta8-Tetrahydrocannabinol 20V, Positive-QTOF | splash10-014i-0139000000-9df8067966f5cdb03885 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta8-Tetrahydrocannabinol 40V, Positive-QTOF | splash10-0gw4-4931000000-cb5423adbab8b649eb22 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta8-Tetrahydrocannabinol 10V, Negative-QTOF | splash10-03di-0009000000-2514638890974c4f71f3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta8-Tetrahydrocannabinol 20V, Negative-QTOF | splash10-03di-0009000000-5f622da35177e5763c4b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - delta8-Tetrahydrocannabinol 40V, Negative-QTOF | splash10-07ii-0191000000-8d23a9e5925a2a029723 | 2021-10-12 | Wishart Lab | View Spectrum |
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