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 18:48:59 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034041 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glyceollin III |
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Description | Glyceollin III 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. Glyceollin III has been detected, but not quantified in, a few different foods, such as fats and oils, pulses, and soy beans (Glycine max). This could make glyceollin III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glyceollin III. |
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Structure | CC(=C)C1CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1 InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3 |
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Synonyms | Value | Source |
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1,2-dihydro-2-(1-Methylethenyl)-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6a,9(11ah)-diol, 9ci | HMDB |
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Chemical Formula | C20H18O5 |
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Average Molecular Weight | 338.3539 |
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Monoisotopic Molecular Weight | 338.115423686 |
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IUPAC Name | 6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol |
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Traditional Name | glyceollin III |
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CAS Registry Number | 61080-23-7 |
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SMILES | CC(=C)C1CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1 |
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InChI Identifier | InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3 |
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InChI Key | MIYTVBARXCVVHZ-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 | - Isoflavanol
- Pterocarpan
- Isoflavan
- Chromane
- Benzopyran
- 1-benzopyran
- Coumaran
- Benzofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- 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 | 149 - 153 °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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Glyceollin III,1TMS,isomer #1 | C=C(C)C1CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C)C2=CC=C(O)C=C2OC31 | 2934.8 | Semi standard non polar | 33892256 | Glyceollin III,1TMS,isomer #2 | C=C(C)C1CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O[Si](C)(C)C)C=C2OC31 | 3002.5 | Semi standard non polar | 33892256 | Glyceollin III,2TMS,isomer #1 | C=C(C)C1CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2OC31 | 2979.0 | Semi standard non polar | 33892256 | Glyceollin III,1TBDMS,isomer #1 | C=C(C)C1CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2OC31 | 3176.4 | Semi standard non polar | 33892256 | Glyceollin III,1TBDMS,isomer #2 | C=C(C)C1CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC31 | 3260.3 | Semi standard non polar | 33892256 | Glyceollin III,2TBDMS,isomer #1 | C=C(C)C1CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC31 | 3457.6 | 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 - Glyceollin III GC-MS (Non-derivatized) - 70eV, Positive | splash10-059l-9748000000-0c8f6f42b908caad2956 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glyceollin III GC-MS (2 TMS) - 70eV, Positive | splash10-01bl-9302700000-4a761389ba0b47aab22e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glyceollin III 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 - Glyceollin III 10V, Positive-QTOF | splash10-000i-1209000000-36787a23fcfd732f5144 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 20V, Positive-QTOF | splash10-0a4r-1819000000-4d66b9b9a426ed6600f2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 40V, Positive-QTOF | splash10-05mo-9500000000-7c7ec4875763a3f0c841 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 10V, Negative-QTOF | splash10-000i-0009000000-133c641ded1401e9d55b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 20V, Negative-QTOF | splash10-000i-0219000000-ba2ad87e769092cd90b7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 40V, Negative-QTOF | splash10-05mt-3901000000-020981508ab46f0dc5f4 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 10V, Negative-QTOF | splash10-000i-0009000000-fba49930c01349472a4d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 20V, Negative-QTOF | splash10-000i-0019000000-af0b7835583d543b9634 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 40V, Negative-QTOF | splash10-0573-4495000000-264588e0a82f1e6313ba | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 10V, Positive-QTOF | splash10-000i-0009000000-2b8ef97f349df851f3ad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 20V, Positive-QTOF | splash10-000i-0009000000-e6d501831916ec1e2f4e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glyceollin III 40V, Positive-QTOF | splash10-00kb-8975000000-67f7754206e4f58245be | 2021-09-24 | Wishart Lab | View Spectrum |
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