Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-31 15:58:47 UTC |
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Update Date | 2021-09-26 22:48:58 UTC |
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HMDB ID | HMDB0242481 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester |
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Description | (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester 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 | COC(=O)NN=CC1=NC2=CC=CC=C2N=C1 InChI=1S/C11H10N4O2/c1-17-11(16)15-13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3,(H,15,16) |
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Synonyms | Value | Source |
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(2-Quinoxalinylmethylene)hydrazinecarboxylate methyl ester | Generator |
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Chemical Formula | C11H10N4O2 |
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Average Molecular Weight | 230.227 |
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Monoisotopic Molecular Weight | 230.080375578 |
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IUPAC Name | N'-[(quinoxalin-2-yl)methylidene]methoxycarbohydrazide |
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Traditional Name | N'-(quinoxalin-2-ylmethylidene)methoxycarbohydrazide |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)NN=CC1=NC2=CC=CC=C2N=C1 |
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InChI Identifier | InChI=1S/C11H10N4O2/c1-17-11(16)15-13-7-8-6-12-9-4-2-3-5-10(9)14-8/h2-7H,1H3,(H,15,16) |
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InChI Key | SOEMFPLGOUBPJQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Quinoxalines |
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Alternative Parents | |
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Substituents | - Quinoxaline
- Benzenoid
- Pyrazine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester,1TMS,isomer #1 | COC(=O)N(N=CC1=CN=C2C=CC=CC2=N1)[Si](C)(C)C | 2244.0 | Semi standard non polar | 33892256 | (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester,1TMS,isomer #1 | COC(=O)N(N=CC1=CN=C2C=CC=CC2=N1)[Si](C)(C)C | 2207.9 | Standard non polar | 33892256 | (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester,1TMS,isomer #1 | COC(=O)N(N=CC1=CN=C2C=CC=CC2=N1)[Si](C)(C)C | 3733.5 | Standard polar | 33892256 | (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester,1TBDMS,isomer #1 | COC(=O)N(N=CC1=CN=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C | 2459.7 | Semi standard non polar | 33892256 | (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester,1TBDMS,isomer #1 | COC(=O)N(N=CC1=CN=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C | 2378.0 | Standard non polar | 33892256 | (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester,1TBDMS,isomer #1 | COC(=O)N(N=CC1=CN=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C | 3677.9 | Standard polar | 33892256 |
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Spectra |
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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 - (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a59-1950000000-4ae0753f6253a2400354 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester 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 - (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester 10V, Positive-QTOF | splash10-001i-0390000000-e20c29b8066e5f468ff7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester 20V, Positive-QTOF | splash10-0536-0920000000-cc6e965ea805c5d27f37 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester 40V, Positive-QTOF | splash10-0006-2900000000-b529beb3fc8a5a848398 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester 10V, Negative-QTOF | splash10-0002-0920000000-8008aa784ec03b30ecb1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester 20V, Negative-QTOF | splash10-0006-0900000000-527a7fb11aa61654bf76 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Quinoxalinylmethylene)hydrazinecarboxylic acid methyl ester 40V, Negative-QTOF | splash10-0f96-2900000000-f860c24b1228fca6f984 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 23254602 |
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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 | 150654 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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