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 20:32:16 UTC |
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Update Date | 2022-03-07 02:54:32 UTC |
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HMDB ID | HMDB0035527 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glycyrrhizaflavonol A |
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Description | Glycyrrhizaflavonol A belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. Thus, glycyrrhizaflavonol a is considered to be a flavonoid. Glycyrrhizaflavonol A has been detected, but not quantified in, several different foods, such as green tea, red tea, herbal tea, herbs and spices, and black tea. This could make glycyrrhizaflavonol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glycyrrhizaflavonol A. |
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Structure | CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C20H18O7/c1-20(2)15(23)6-10-5-9(3-4-13(10)27-20)19-18(25)17(24)16-12(22)7-11(21)8-14(16)26-19/h3-5,7-8,15,21-23,25H,6H2,1-2H3 |
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Synonyms | Value | Source |
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1-dimethylamino-2-Methyl-2-aminopropane | HMDB | 2-(3,4-dihydro-3-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one | HMDB | Glycyrrhiza flavonol a | HMDB |
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Chemical Formula | C20H18O7 |
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Average Molecular Weight | 370.3527 |
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Monoisotopic Molecular Weight | 370.10525293 |
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IUPAC Name | 3,5,7-trihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4H-chromen-4-one |
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Traditional Name | glycyrrhiza flavonol A |
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CAS Registry Number | 197304-01-1 |
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SMILES | CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C20H18O7/c1-20(2)15(23)6-10-5-9(3-4-13(10)27-20)19-18(25)17(24)16-12(22)7-11(21)8-14(16)26-19/h3-5,7-8,15,21-23,25H,6H2,1-2H3 |
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InChI Key | UFWHTSBKDGUFOX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavones |
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Direct Parent | 3'-prenylated flavones |
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Alternative Parents | |
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Substituents | - 3'-prenylated flavone
- Pyranoflavonoid
- 3-hydroxyflavone
- 3-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- 2,2-dimethyl-1-benzopyran
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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 | |
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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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Glycyrrhizaflavonol A,1TMS,isomer #1 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C | 3561.8 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,1TMS,isomer #2 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O | 3483.2 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,1TMS,isomer #3 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)C=C2CC1O | 3555.4 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,1TMS,isomer #4 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O | 3589.1 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TMS,isomer #1 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C | 3478.0 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TMS,isomer #2 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C | 3446.2 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TMS,isomer #3 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C | 3384.4 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TMS,isomer #4 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O | 3420.9 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TMS,isomer #5 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)C=C2CC1O | 3397.7 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TMS,isomer #6 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O | 3558.1 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,3TMS,isomer #1 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C | 3447.7 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,3TMS,isomer #2 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C | 3343.1 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,3TMS,isomer #3 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C | 3325.0 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,3TMS,isomer #4 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O | 3455.9 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,4TMS,isomer #1 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C | 3394.8 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,1TBDMS,isomer #1 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C | 3823.9 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,1TBDMS,isomer #2 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O | 3743.9 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,1TBDMS,isomer #3 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)C=C2CC1O | 3802.1 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,1TBDMS,isomer #4 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O | 3838.3 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TBDMS,isomer #1 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C | 4027.5 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TBDMS,isomer #2 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C | 3984.3 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TBDMS,isomer #3 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C | 3923.1 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TBDMS,isomer #4 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O | 3945.6 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TBDMS,isomer #5 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)C=C2CC1O | 3915.7 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,2TBDMS,isomer #6 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O | 4063.0 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,3TBDMS,isomer #1 | CC1(C)OC2=CC=C(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C | 4206.4 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,3TBDMS,isomer #2 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C | 4063.6 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,3TBDMS,isomer #3 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C | 4041.8 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,3TBDMS,isomer #4 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O | 4116.9 | Semi standard non polar | 33892256 | Glycyrrhizaflavonol A,4TBDMS,isomer #1 | CC1(C)OC2=CC=C(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2CC1O[Si](C)(C)C(C)(C)C | 4214.3 | 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 - Glycyrrhizaflavonol A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6x-0119000000-139cf799fa80789fca45 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glycyrrhizaflavonol A GC-MS (4 TMS) - 70eV, Positive | splash10-0006-1110059000-9a42f2337a33d2459c04 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glycyrrhizaflavonol A 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 - Glycyrrhizaflavonol A 10V, Positive-QTOF | splash10-00di-0029000000-8d486586a427376547c2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 20V, Positive-QTOF | splash10-0002-0197000000-6854c86e7ddd133ccd31 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 40V, Positive-QTOF | splash10-014r-9733000000-2421e1b488852d6a5d08 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 10V, Negative-QTOF | splash10-014i-0019000000-57ab880402cbb2bcb433 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 20V, Negative-QTOF | splash10-01ba-7159000000-56879879ecd7493a9e30 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 40V, Negative-QTOF | splash10-05ts-9662000000-93ae4a9ba50bc0881b28 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 10V, Negative-QTOF | splash10-014i-0009000000-2c0e39668f21365481d3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 20V, Negative-QTOF | splash10-014i-0519000000-bffac81bd97649c39a4b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 40V, Negative-QTOF | splash10-0ldu-1952000000-9d2f8d55588b6c53e3ae | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 10V, Positive-QTOF | splash10-00di-0009000000-4174ee4a4997ad682cb2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 20V, Positive-QTOF | splash10-00di-0009000000-cd57e86d846db9e41125 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glycyrrhizaflavonol A 40V, Positive-QTOF | splash10-0v4i-2903000000-27b8414272f57ea7aedb | 2021-09-22 | Wishart Lab | View Spectrum |
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