Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:54:19 UTC |
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Update Date | 2016-11-09 01:21:07 UTC |
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Accession Number | CHEM034419 |
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Identification |
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Common Name | 6-Methoxy-alpha-pyrufuran |
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Class | Small Molecule |
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Description | Constituent of the sapwood of Mespilus germanica (European medlar). 6-Methoxy-alpha-pyrufuran is found in medlar and fruits. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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6-Methoxy-a-pyrufuran | Generator | 6-Methoxy-α-pyrufuran | Generator | 1,3,4,6-Tetramethoxy-2-dibenzofuranol | HMDB | 2-Hydroxy-1,3,4,6-tetramethoxydibenzofuran | HMDB |
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Chemical Formula | C16H16O6 |
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Average Molecular Mass | 304.295 g/mol |
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Monoisotopic Mass | 304.095 g/mol |
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CAS Registry Number | 167278-44-6 |
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IUPAC Name | 3,5,6,10-tetramethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-4-ol |
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Traditional Name | 6-methoxy-α-pyrufuran |
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SMILES | COC1=CC=CC2=C1OC1=C(OC)C(OC)=C(O)C(OC)=C21 |
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InChI Identifier | InChI=1S/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3 |
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InChI Key | ZUMWPOBUQWYISM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Dibenzofurans |
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Direct Parent | Dibenzofurans |
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Alternative Parents | |
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Substituents | - Dibenzofuran
- Anisole
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-022i-0191000000-e3758c86e73d41b05311 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-03l0-1019000000-11c0eb8d57e455788e6e | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0019000000-7fc07a6d2472985e8ccb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0049000000-f0fcef7090aa07c681f4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-2190000000-2ce2030670bde5054755 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-125f8494bba0b7b95e44 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0049000000-10ce157d43f467baf597 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-4890000000-fd3324261428ab2335ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-04ccc09c7865adc86051 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uk9-0069000000-c8cde01f4d4d6d51d881 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066u-1090000000-78e832e7208ad873e7f3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-a392301a4f812f462a73 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0009000000-a392301a4f812f462a73 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l2-0490000000-09f2c15da19ab510ccc8 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0041294 |
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FooDB ID | FDB021211 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00002401 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 390387 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 441795 |
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Kegg Compound ID | C08761 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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