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 18:26:53 UTC |
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Update Date | 2022-03-07 02:53:49 UTC |
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HMDB ID | HMDB0033692 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Melilotocarpan D |
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Description | Melilotocarpan D belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, melilotocarpan D is considered to be a flavonoid. Melilotocarpan D has been detected, but not quantified in, herbs and spices and pulses. This could make melilotocarpan D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Melilotocarpan D. |
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Structure | COC1=C(O)C2=C(C=C1)C1COC3=C(C=CC(OC)=C3O)C1O2 InChI=1S/C17H16O6/c1-20-11-6-4-9-15-10(7-22-16(9)13(11)18)8-3-5-12(21-2)14(19)17(8)23-15/h3-6,10,15,18-19H,7H2,1-2H3 |
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Synonyms | Value | Source |
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4,10-Dihydroxy-3,10-dimethoxypterocarpan | HMDB | 4,10-Dihydroxy-3,9-dimethoxypterocarpan | HMDB |
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Chemical Formula | C17H16O6 |
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Average Molecular Weight | 316.3053 |
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Monoisotopic Molecular Weight | 316.094688244 |
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IUPAC Name | 5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,15-diol |
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Traditional Name | melilotocarpan D |
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CAS Registry Number | 83013-81-4 |
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SMILES | COC1=C(O)C2=C(C=C1)C1COC3=C(C=CC(OC)=C3O)C1O2 |
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InChI Identifier | InChI=1S/C17H16O6/c1-20-11-6-4-9-15-10(7-22-16(9)13(11)18)8-3-5-12(21-2)14(19)17(8)23-15/h3-6,10,15,18-19H,7H2,1-2H3 |
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InChI Key | TYCXZCXHNKDQCZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Furanoisoflavonoids |
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Direct Parent | Pterocarpans |
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Alternative Parents | |
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Substituents | - Pterocarpan
- Isoflavanol
- Isoflavan
- Chromane
- 1-benzopyran
- Benzopyran
- Coumaran
- Benzofuran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Organoheterocyclic compound
- 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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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 161 - 162.5 °C | 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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Melilotocarpan D,1TMS,isomer #1 | COC1=CC=C2C(=C1O)OCC1C3=CC=C(OC)C(O[Si](C)(C)C)=C3OC21 | 2902.5 | Semi standard non polar | 33892256 | Melilotocarpan D,1TMS,isomer #2 | COC1=CC=C2C(=C1O)OC1C3=CC=C(OC)C(O[Si](C)(C)C)=C3OCC21 | 2865.8 | Semi standard non polar | 33892256 | Melilotocarpan D,2TMS,isomer #1 | COC1=CC=C2C(=C1O[Si](C)(C)C)OC1C3=CC=C(OC)C(O[Si](C)(C)C)=C3OCC21 | 2813.3 | Semi standard non polar | 33892256 | Melilotocarpan D,1TBDMS,isomer #1 | COC1=CC=C2C(=C1O)OCC1C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3OC21 | 3144.4 | Semi standard non polar | 33892256 | Melilotocarpan D,1TBDMS,isomer #2 | COC1=CC=C2C(=C1O)OC1C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3OCC21 | 3103.3 | Semi standard non polar | 33892256 | Melilotocarpan D,2TBDMS,isomer #1 | COC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)OC1C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3OCC21 | 3277.6 | 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 - Melilotocarpan D GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0694000000-780f31fda8468544d0a1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Melilotocarpan D GC-MS (2 TMS) - 70eV, Positive | splash10-00kk-3069800000-f343c9a18af7bf95ad02 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Melilotocarpan D GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Melilotocarpan D 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 - Melilotocarpan D 10V, Positive-QTOF | splash10-014r-0609000000-16ff61d5c1e379454542 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 20V, Positive-QTOF | splash10-00kr-0937000000-517febdba007c12453a8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 40V, Positive-QTOF | splash10-001i-8900000000-389fabdb5390a2c80202 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 10V, Negative-QTOF | splash10-014i-0009000000-7eb5483294da2784c0fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 20V, Negative-QTOF | splash10-014i-0196000000-79a4394f4ba150e2f3f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 40V, Negative-QTOF | splash10-02or-1960000000-62e05c3bd055871dfa18 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 10V, Positive-QTOF | splash10-014i-0009000000-9d41b4964537964e8e8b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 20V, Positive-QTOF | splash10-014i-0319000000-df4b841c5597407d8080 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 40V, Positive-QTOF | splash10-004r-2910000000-d26e388fcc1c7d3ba3f7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 10V, Negative-QTOF | splash10-014i-0009000000-a5811c0f9e3fc0f9d174 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 20V, Negative-QTOF | splash10-014i-0096000000-6072561d9d3c9d22c24d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Melilotocarpan D 40V, Negative-QTOF | splash10-0avl-1290000000-20936662c25cdf7ef46e | 2021-09-24 | Wishart Lab | View Spectrum |
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