Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:35:30 UTC |
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Update Date | 2021-09-26 22:52:10 UTC |
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HMDB ID | HMDB0244432 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one |
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Description | 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one, also known as MCLA, belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. Based on a literature review very few articles have been published on 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-(4-methoxyphenyl)-2-methyl-7h-imidazo[1,2-a]pyrazin-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one 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 | COC1=CC=C(C=C1)C1=CN2C(C=N1)=NC(C)=C2O InChI=1S/C14H13N3O2/c1-9-14(18)17-8-12(15-7-13(17)16-9)10-3-5-11(19-2)6-4-10/h3-8,18H,1-2H3 |
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Synonyms | Value | Source |
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2-Methyl-6-(4-methoxyphenyl)-3,7-dihydroimidazo(1,2-alpha)pyrazin-3-one | HMDB | 6-(4-Methoxyphenyl)imidazo(1,2-a)pyrazin-3(7H)-one | HMDB | MCLA | HMDB |
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Chemical Formula | C14H13N3O2 |
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Average Molecular Weight | 255.277 |
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Monoisotopic Molecular Weight | 255.100776671 |
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IUPAC Name | 6-(4-methoxyphenyl)-2-methylimidazo[1,2-a]pyrazin-3-ol |
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Traditional Name | 6-(4-methoxyphenyl)-2-methylimidazo[1,2-a]pyrazin-3-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C1=CN2C(C=N1)=NC(C)=C2O |
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InChI Identifier | InChI=1S/C14H13N3O2/c1-9-14(18)17-8-12(15-7-13(17)16-9)10-3-5-11(19-2)6-4-10/h3-8,18H,1-2H3 |
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InChI Key | QHIMEFKYTNKHCI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrazines |
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Sub Class | Not Available |
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Direct Parent | Imidazopyrazines |
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Alternative Parents | |
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Substituents | - Imidazopyrazine
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Pyrazine
- N-substituted imidazole
- Azole
- Heteroaromatic compound
- Imidazole
- Azacycle
- Ether
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 161.194 | 30932474 | DeepCCS | [M-H]- | 158.836 | 30932474 | DeepCCS | [M-2H]- | 191.722 | 30932474 | DeepCCS | [M+Na]+ | 167.287 | 30932474 |
Predicted 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 - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1590000000-7bbacf780952e8d98a7b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one 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 - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one 10V, Positive-QTOF | splash10-0a4i-0090000000-3e3d6d8bbd6d007cb0a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one 20V, Positive-QTOF | splash10-0a4i-0090000000-5c6072576d94515d9e63 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one 40V, Positive-QTOF | splash10-0ug0-0790000000-7be22b7fcb7f25af0b38 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one 10V, Negative-QTOF | splash10-0udi-0090000000-ad83e4c626a6f6ce07ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one 20V, Negative-QTOF | splash10-0udi-0090000000-3385c0d0121efd16c5fc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one 40V, Negative-QTOF | splash10-0231-0930000000-f465745b30dab64f7ef6 | 2021-10-12 | Wishart Lab | View Spectrum |
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