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 03:04:36 UTC |
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Update Date | 2022-03-07 02:57:00 UTC |
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HMDB ID | HMDB0041395 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3-Di-O-methylellagic acid |
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Description | 2,3-Di-O-methylellagic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 2,3-Di-O-methylellagic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,3-di-O-methylellagic acid has been detected, but not quantified in, fats and oils. This could make 2,3-di-O-methylellagic acid a potential biomarker for the consumption of these foods. |
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Structure | COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3 |
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Synonyms | Value | Source |
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2,3-Di-O-methylellagate | Generator |
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Chemical Formula | C16H10O8 |
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Average Molecular Weight | 330.2458 |
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Monoisotopic Molecular Weight | 330.037567296 |
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IUPAC Name | 6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
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Traditional Name | 6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
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CAS Registry Number | 52600-48-3 |
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SMILES | COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 |
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InChI Identifier | InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3 |
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InChI Key | DMPZOHHHRRENRS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,3-Di-O-methylellagic acid,1TMS,isomer #1 | COC1=CC2=C3C(=C1OC)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(=C13)OC2=O | 3292.5 | Semi standard non polar | 33892256 | 2,3-Di-O-methylellagic acid,1TMS,isomer #2 | COC1=CC2=C3C(=C1OC)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(=C13)OC2=O | 3251.3 | Semi standard non polar | 33892256 | 2,3-Di-O-methylellagic acid,2TMS,isomer #1 | COC1=CC2=C3C(=C1OC)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O | 3271.5 | Semi standard non polar | 33892256 | 2,3-Di-O-methylellagic acid,1TBDMS,isomer #1 | COC1=CC2=C3C(=C1OC)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O | 3504.3 | Semi standard non polar | 33892256 | 2,3-Di-O-methylellagic acid,1TBDMS,isomer #2 | COC1=CC2=C3C(=C1OC)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O | 3464.0 | Semi standard non polar | 33892256 | 2,3-Di-O-methylellagic acid,2TBDMS,isomer #1 | COC1=CC2=C3C(=C1OC)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O | 3726.9 | Semi standard non polar | 33892256 |
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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 - 2,3-Di-O-methylellagic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-0059000000-c5d4245f995c8c94d515 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Di-O-methylellagic acid GC-MS (2 TMS) - 70eV, Positive | splash10-05ai-1001900000-19c8e7cb1b45549f1e03 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Di-O-methylellagic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Di-O-methylellagic acid 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 - 2,3-Di-O-methylellagic acid 10V, Positive-QTOF | splash10-001i-0009000000-23b362f6c0e96efc3ca7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 20V, Positive-QTOF | splash10-0f89-0029000000-ccd5cba9c988e1f878f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 40V, Positive-QTOF | splash10-000i-0091000000-361096397340ce5be61e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 10V, Negative-QTOF | splash10-004i-0049000000-6bf428543f52cd899208 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 20V, Negative-QTOF | splash10-004r-0059000000-bb98c36d1ea9894dd30a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 40V, Negative-QTOF | splash10-0pcc-0190000000-74575f136f2ce207345f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 10V, Negative-QTOF | splash10-004i-0009000000-b872c02df162363ed1dd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 20V, Negative-QTOF | splash10-004j-0079000000-a2c2b5d0f0af0a0bf7d5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 40V, Negative-QTOF | splash10-004i-0095000000-5dfea9278cb69452b466 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 10V, Positive-QTOF | splash10-001i-0009000000-d48c5fb4c7e83f1649fb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 20V, Positive-QTOF | splash10-001i-0009000000-d48c5fb4c7e83f1649fb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Di-O-methylellagic acid 40V, Positive-QTOF | splash10-0f79-0093000000-9cd2ecdec153667c791b | 2021-09-24 | Wishart Lab | View Spectrum |
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