Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-29 02:45:00 UTC |
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Update Date | 2021-09-26 22:48:55 UTC |
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HMDB ID | HMDB0242283 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone |
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Description | (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone, also known as JWH 019, belongs to the class of organic compounds known as naphthoylindoles. These are polycyclic compounds containing an indole moiety that is N-linked to the carboxamide group attached to naphthalene. Based on a literature review a significant number of articles have been published on (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1-hexyl-1h-indol-3-yl)(naphthalen-1-yl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 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 | CCCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12 InChI=1S/C25H25NO/c1-2-3-4-9-17-26-18-23(21-14-7-8-16-24(21)26)25(27)22-15-10-12-19-11-5-6-13-20(19)22/h5-8,10-16,18H,2-4,9,17H2,1H3 |
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Synonyms | Value | Source |
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JWH 019 | HMDB | (1-Hexyl-1H-indol-3-yl)-1-naphthalenylmethanone | HMDB | JWH-019 | HMDB |
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Chemical Formula | C25H25NO |
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Average Molecular Weight | 355.481 |
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Monoisotopic Molecular Weight | 355.193614429 |
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IUPAC Name | 1-hexyl-3-(naphthalene-1-carbonyl)-1H-indole |
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Traditional Name | 1-hexyl-3-(naphthalene-1-carbonyl)indole |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C25H25NO/c1-2-3-4-9-17-26-18-23(21-14-7-8-16-24(21)26)25(27)22-15-10-12-19-11-5-6-13-20(19)22/h5-8,10-16,18H,2-4,9,17H2,1H3 |
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InChI Key | PALJPGHWDUHUPO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthoylindoles. These are polycyclic compounds containing an indole moiety that is N-linked to the carboxamide group attached to naphthalene. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Naphthoylindoles |
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Direct Parent | Naphthoylindoles |
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Alternative Parents | |
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Substituents | - Naphthoylindole
- Benzoylindole
- 1-naphthalenecarboxylic acid or derivatives
- Indolecarboxylic acid derivative
- N-alkylindole
- Naphthalene
- Indole
- Aryl ketone
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Vinylogous amide
- Ketone
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-9444000000-6089858ffe5fd39e3e05 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 10V, Positive-QTOF | splash10-0a4i-0009000000-b3a79e08643213025330 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 20V, Positive-QTOF | splash10-0a4r-5954000000-812b45e8e7be27bf474a | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 40V, Positive-QTOF | splash10-0a4l-7900000000-2608bc6df5558086020b | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 10V, Negative-QTOF | splash10-0udi-0009000000-d907d5b26100cc4a9777 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 20V, Negative-QTOF | splash10-0udi-0279000000-f613156652fee5c0e470 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 40V, Negative-QTOF | splash10-00tf-1930000000-4c2199308bdd6d6c7a64 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 10V, Positive-QTOF | splash10-0a4i-0009000000-fda263e0a20d6626b8ec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 20V, Positive-QTOF | splash10-0a4i-0916000000-eb665d738553421c3605 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 40V, Positive-QTOF | splash10-056r-0900000000-c04dc1bcda8fc38d48b7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 10V, Negative-QTOF | splash10-0udi-0009000000-c66abc8173f8c7b346b2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 20V, Negative-QTOF | splash10-0fk9-0098000000-4ddc0a03e3c4f9d4650f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1-Hexyl-1H-indol-3-yl)(naphthalen-1-yl)methanone 40V, Negative-QTOF | splash10-00xu-0791000000-e1fdc240d7012a73d48a | 2021-10-12 | Wishart Lab | View Spectrum |
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