Record Information |
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Version | 4.0 |
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Status | Predicted |
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Creation Date | 2017-09-17 17:00:13 UTC |
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Update Date | 2019-11-12 17:22:29 UTC |
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HMDB ID | HMDB0132663 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol |
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Description | 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dihydroxyphenyl)-1-{2,4,6-trihydroxy-3-phenyl}propan-1-one. 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). This keto-hydrolysis-pattern5 occurs in humans and human gut microbiota. It is generated by EC.3.7.1.and unspecified-gutmicro enzymes via a keto-hydrolysis-pattern5 reaction. |
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Structure | |
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Synonyms | Not Available |
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Chemical Formula | C12H16O8 |
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Average Molecular Weight | 288.252 |
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Monoisotopic Molecular Weight | 288.084517475 |
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IUPAC Name | 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol |
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Traditional Name | 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O |
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InChI Identifier | InChI=1S/C12H16O8/c13-3-7-9(17)10(18)11(19)12(20-7)8-5(15)1-4(14)2-6(8)16/h1-2,7,9-19H,3H2 |
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InChI Key | WHDIYCULVGAWGN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- C-glycosyl compound
- Benzenetriol
- Phloroglucinol derivative
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Polyol
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- 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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Disposition | Source: |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive | splash10-00m0-2505967000-1e8c49b3e0a1a2c2d88a | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-3940000000-b788d54d2595ca87949c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-eb81a3cb2d4279972ad3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-4790000000-c0871c0d276532ad8c15 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-3900000000-43aff77696b6d1b80570 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0290000000-cb70f1bd6e9f4ceadc19 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0170-4960000000-224bafd314f928414e88 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056u-8900000000-03e8d83ed3f829e94038 | Spectrum |
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