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Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:48:33 UTC |
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Update Date | 2022-03-07 02:53:16 UTC |
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HMDB ID | HMDB0032217 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Difurfurylfuran |
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Description | 2,4-Difurfurylfuran 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. Based on a literature review a significant number of articles have been published on 2,4-Difurfurylfuran. |
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Structure | C(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO1 InChI=1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2 |
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Synonyms | Not Available |
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Chemical Formula | C14H12O3 |
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Average Molecular Weight | 228.2433 |
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Monoisotopic Molecular Weight | 228.07864425 |
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IUPAC Name | 2,4-bis(furan-2-ylmethyl)furan |
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Traditional Name | 2,4-bis(furan-2-ylmethyl)furan |
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CAS Registry Number | 64280-32-6 |
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SMILES | C(C1=CC=CO1)C1=CC(CC2=CC=CO2)=CO1 |
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InChI Identifier | InChI=1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2 |
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InChI Key | MLLNFQCJOXJITQ-UHFFFAOYSA-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
- Furan
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
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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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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 - 2,4-Difurfurylfuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-01r2-3940000000-a9af7258c08c74a2bc7f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Difurfurylfuran 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 - 2,4-Difurfurylfuran 10V, Positive-QTOF | splash10-004i-0090000000-52f3cdfeea7cc689683f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Positive-QTOF | splash10-002b-2960000000-6b025a822e7e1ba5977c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Positive-QTOF | splash10-00kb-3900000000-65414d6e958814b092f7 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Negative-QTOF | splash10-004i-0090000000-aeccd5ae106c34278416 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Negative-QTOF | splash10-004i-4190000000-a1d8ac6f20312ce6cbf2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Negative-QTOF | splash10-014j-5900000000-3c1af5a0c4a71d021e23 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Positive-QTOF | splash10-004i-0390000000-589913dcb2eb4e99a9c6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Positive-QTOF | splash10-004i-0690000000-38d3ba3048ce8c56d6aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Positive-QTOF | splash10-07gi-2910000000-bcd624bea68b3289e5f8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 10V, Negative-QTOF | splash10-004i-0090000000-f0e0fc28215258fdeb31 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 20V, Negative-QTOF | splash10-004i-0190000000-66690a14a7141fca3fbe | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Difurfurylfuran 40V, Negative-QTOF | splash10-0a4r-3940000000-b5e35c9b5ad5b29b642c | 2021-09-25 | Wishart 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 | FDB009283 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 21105877 |
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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 | 53423642 |
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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 | - (). EAFUS: Everything Added to Food in the United States.. .
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