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 18:48:02 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034026 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glyceollidin I |
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Description | Glyceollidin I 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, glyceollidin I is considered to be a flavonoid lipid molecule. Glyceollidin I is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, glyceollidin I has been detected, but not quantified in, pulses and soy beans. This could make glyceollidin I a potential biomarker for the consumption of these foods. |
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Structure | CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2 InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H20O5 |
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Average Molecular Weight | 340.3698 |
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Monoisotopic Molecular Weight | 340.13107375 |
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IUPAC Name | 6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol |
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Traditional Name | 6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol |
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CAS Registry Number | 77979-21-6 |
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SMILES | CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2 |
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InChI Identifier | InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3 |
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InChI Key | NLHMQOCIFRDSNU-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 | 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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Glyceollidin I,1TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC1(O)C3=CC=C(O)C=C3OC21 | 2938.0 | Semi standard non polar | 33892256 | Glyceollidin I,1TMS,isomer #2 | CC(C)=CCC1=C(O)C=CC2=C1OCC1(O[Si](C)(C)C)C3=CC=C(O)C=C3OC21 | 2904.4 | Semi standard non polar | 33892256 | Glyceollidin I,1TMS,isomer #3 | CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C3=CC=C(O[Si](C)(C)C)C=C3OC21 | 2961.5 | Semi standard non polar | 33892256 | Glyceollidin I,2TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC1(O[Si](C)(C)C)C3=CC=C(O)C=C3OC21 | 2887.6 | Semi standard non polar | 33892256 | Glyceollidin I,2TMS,isomer #2 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC1(O)C3=CC=C(O[Si](C)(C)C)C=C3OC21 | 2972.7 | Semi standard non polar | 33892256 | Glyceollidin I,2TMS,isomer #3 | CC(C)=CCC1=C(O)C=CC2=C1OCC1(O[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3OC21 | 2906.8 | Semi standard non polar | 33892256 | Glyceollidin I,3TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC1(O[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3OC21 | 2935.2 | Semi standard non polar | 33892256 | Glyceollidin I,1TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1(O)C3=CC=C(O)C=C3OC21 | 3153.2 | Semi standard non polar | 33892256 | Glyceollidin I,1TBDMS,isomer #2 | CC(C)=CCC1=C(O)C=CC2=C1OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3OC21 | 3157.6 | Semi standard non polar | 33892256 | Glyceollidin I,1TBDMS,isomer #3 | CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21 | 3176.3 | Semi standard non polar | 33892256 | Glyceollidin I,2TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3OC21 | 3348.6 | Semi standard non polar | 33892256 | Glyceollidin I,2TBDMS,isomer #2 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1(O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21 | 3397.1 | Semi standard non polar | 33892256 | Glyceollidin I,2TBDMS,isomer #3 | CC(C)=CCC1=C(O)C=CC2=C1OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21 | 3374.2 | Semi standard non polar | 33892256 | Glyceollidin I,3TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1(O[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3OC21 | 3575.0 | 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 - Glyceollidin I GC-MS (Non-derivatized) - 70eV, Positive | splash10-0096-5839000000-858d6245a651ec174c6d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glyceollidin I GC-MS (3 TMS) - 70eV, Positive | splash10-0006-3010390000-1195b109f7343397fed5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glyceollidin I 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 - Glyceollidin I 10V, Positive-QTOF | splash10-0006-2329000000-eafdbada92f1c59cfbb8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 20V, Positive-QTOF | splash10-07bu-6789000000-923dae28aadb6ce11798 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 40V, Positive-QTOF | splash10-00ke-9300000000-9ae9a7af70832cab4fb3 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 10V, Negative-QTOF | splash10-000i-0009000000-8d8d16c9bdc7898a4311 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 20V, Negative-QTOF | splash10-000i-0229000000-bdf81e8c85444048ffc4 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 40V, Negative-QTOF | splash10-052p-3921000000-34e5cdedb144c673dde3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 10V, Negative-QTOF | splash10-000i-0009000000-fd63e399cebf431bd289 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 20V, Negative-QTOF | splash10-000i-0109000000-4df7a126b32562d14179 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 40V, Negative-QTOF | splash10-052f-6964000000-76cea0f0dffb086a6045 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 10V, Positive-QTOF | splash10-0006-0039000000-33472be30a9a3301cfa3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 20V, Positive-QTOF | splash10-000i-0090000000-3b8954e746a946c58bac | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollidin I 40V, Positive-QTOF | splash10-00kk-2910000000-b13698404b1005f22ca6 | 2021-09-24 | Wishart Lab | View Spectrum |
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