| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 17:08:04 UTC |
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| Updated at | 2021-01-06 19:06:58 UTC |
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| CannabisDB ID | CDB005903 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Methylchrysene |
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| Description | 6-Methylchrysene belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene. 6-Methylchrysene is possibly neutral. 6-Methylchrysene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 6-Methylchrysene, 4(or 6)-methyl CPD | MeSH |
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| Chemical Formula | C19H14 |
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| Average Molecular Weight | 242.32 |
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| Monoisotopic Molecular Weight | 242.1096 |
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| IUPAC Name | 6-methylchrysene |
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| Traditional Name | 6-methylchrysene |
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| CAS Registry Number | 41637-90-5 |
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| SMILES | CC1=C2C=CC=CC2=C2C=CC3=CC=CC=C3C2=C1 |
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| InChI Identifier | InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3 |
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| InChI Key | ASVDRLYVNFOSCI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenanthrenes and derivatives |
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| Sub Class | Chrysenes |
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| Direct Parent | Chrysenes |
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| Alternative Parents | |
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| Substituents | - Chrysene
- Naphthalene
- Aromatic hydrocarbon
- Polycyclic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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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 | Not Available |
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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 | splash10-0006-0090000000-ee44f9badf31b8916160 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0090000000-d430c6c73aeeacd34ba9 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016u-0290000000-d64b6466409105d20474 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-ea77f3eebaad6c4b62dc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0090000000-d35d32d94ff6ddde573a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-0090000000-35079c8827f39f5e028f | 2016-08-03 | 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 | C19451 |
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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 | 15564 |
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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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