| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:32 UTC |
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| Update date | 2019-11-26 03:20:03 UTC |
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| Primary ID | FDB021210 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 6-Hydroxy-alpha-pyrufuran |
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| Description | 6-Hydroxy-alpha-pyrufuran 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. 6-Hydroxy-alpha-pyrufuran has been detected, but not quantified in, fruits. This could make 6-hydroxy-alpha-pyrufuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Hydroxy-alpha-pyrufuran. |
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| CAS Number | 167278-43-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H14O6 |
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| IUPAC name | 3,5,6-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene-4,10-diol |
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| InChI Identifier | InChI=1S/C15H14O6/c1-18-12-9-7-5-4-6-8(16)11(7)21-13(9)15(20-3)14(19-2)10(12)17/h4-6,16-17H,1-3H3 |
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| InChI Key | XUGBHEYCYSYJSM-UHFFFAOYSA-N |
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| Isomeric SMILES | COC1=C2OC3=C(C=CC=C3O)C2=C(OC)C(O)=C1OC |
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| Average Molecular Weight | 290.2681 |
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| Monoisotopic Molecular Weight | 290.07903818 |
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| Classification |
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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
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- 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 | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 6-Hydroxy-alpha-pyrufuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-0090000000-76d33de52ab4ed01cde0 | Spectrum | | Predicted GC-MS | 6-Hydroxy-alpha-pyrufuran, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01b9-3027900000-93cd274f54951541fb1e | Spectrum | | Predicted GC-MS | 6-Hydroxy-alpha-pyrufuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0090000000-5cbc9c09bfe1300afe3a | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0090000000-3bff7a84e83ab2e06a1b | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zos-1190000000-112c92e699e303f347c8 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-7dd52c0c4e2e400ba740 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-0090000000-31ba2883fec95f05e054 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uk9-2790000000-ac54b94ea8e5e980567b | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0090000000-afe43bdc82c44950ba4a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0090000000-afe43bdc82c44950ba4a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05r9-0790000000-c3247af320882444cf5b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-2d980c515d025d58a6fa | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-50a978a1a3fea0a39b1d | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-2290000000-4bb9ba334bdae3108a04 | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 8599722 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 10424294 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB41293 |
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| CRC / DFC (Dictionary of Food Compounds) ID | NNF20-C:NNF21-D |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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