Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:35:39 UTC |
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Update Date | 2023-02-21 17:27:31 UTC |
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HMDB ID | HMDB0040048 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole |
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Description | 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole, also known as 3-(5-methylfurfurylidene)-1-pyrroline, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole. |
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Structure | InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-3,6-7H,4-5H2,1H3/b9-6- |
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Synonyms | Value | Source |
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3-(5-Methylfurfurylidene)-1-pyrroline | ChEBI |
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Chemical Formula | C10H11NO |
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Average Molecular Weight | 161.2004 |
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Monoisotopic Molecular Weight | 161.084063979 |
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IUPAC Name | (4Z)-4-[(5-methylfuran-2-yl)methylidene]-3,4-dihydro-2H-pyrrole |
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Traditional Name | (3Z)-3-[(5-methylfuran-2-yl)methylidene]-4,5-dihydropyrrole |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C(O1)\C=C1\CCN=C1 |
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InChI Identifier | InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-3,6-7H,4-5H2,1H3/b9-6- |
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InChI Key | BCWSVRKZMCXABS-TWGQIWQCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Pyrroline
- Furan
- Oxacycle
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | |
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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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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 - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0hha-6900000000-75888b18d826150cdfcf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 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 - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 10V, Negative-QTOF | splash10-03di-0900000000-7c8285a2f21014eeee51 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 20V, Negative-QTOF | splash10-03di-0900000000-5e2fb0d660225dbbba9e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 40V, Negative-QTOF | splash10-0udi-9700000000-f0a91773a1d0083d5dc5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 10V, Negative-QTOF | splash10-03di-0900000000-cb0198a79485a4a5943b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 20V, Negative-QTOF | splash10-01ox-2900000000-2ad152063f710dd6f845 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 40V, Negative-QTOF | splash10-01ox-9600000000-022d817c5088f2f608ec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 10V, Positive-QTOF | splash10-03di-1900000000-c3bfd3393fa32fb1626e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 20V, Positive-QTOF | splash10-03ea-3900000000-1a7675b758148fc18e62 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 40V, Positive-QTOF | splash10-0uy1-9000000000-32f9fe01b66fb9525a12 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 10V, Positive-QTOF | splash10-03di-0900000000-de95280fab3d90c12db6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 20V, Positive-QTOF | splash10-03xu-3900000000-ab4e0b8091b6a9383c8e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole 40V, Positive-QTOF | splash10-0f96-9600000000-5ee9c552959d9d75b89b | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB019735 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777406 |
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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 | 91748330 |
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PDB ID | Not Available |
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ChEBI ID | 134434 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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