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 18:17:43 UTC |
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Update Date | 2022-03-07 02:53:46 UTC |
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HMDB ID | HMDB0033559 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7,7'-Dihydroxy-6,8'-bicoumarin |
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Description | 7,7'-Dihydroxy-6,8'-bicoumarin belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. 7,7'-Dihydroxy-6,8'-bicoumarin has been detected, but not quantified in, several different foods, such as pulses, teas (Camellia sinensis), red tea, herbs and spices, and herbal tea. This could make 7,7'-dihydroxy-6,8'-bicoumarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7,7'-Dihydroxy-6,8'-bicoumarin. |
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Structure | OC1=CC2=C(C=CC(=O)O2)C=C1C1=C(O)C=CC2=C1OC(=O)C=C2 InChI=1S/C18H10O6/c19-12-4-1-9-2-5-16(22)24-18(9)17(12)11-7-10-3-6-15(21)23-14(10)8-13(11)20/h1-8,19-20H |
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Synonyms | Value | Source |
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7,7'-Dihydroxy[6,8'-bi-2H-1-benzopyran]-2,2'-dione | HMDB |
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Chemical Formula | C18H10O6 |
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Average Molecular Weight | 322.2684 |
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Monoisotopic Molecular Weight | 322.047738052 |
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IUPAC Name | 7-hydroxy-6-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2H-chromen-2-one |
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Traditional Name | 7-hydroxy-6-(7-hydroxy-2-oxochromen-8-yl)chromen-2-one |
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CAS Registry Number | 15575-52-7 |
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SMILES | OC1=CC2=C(C=CC(=O)O2)C=C1C1=C(O)C=CC2=C1OC(=O)C=C2 |
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InChI Identifier | InChI=1S/C18H10O6/c19-12-4-1-9-2-5-16(22)24-18(9)17(12)11-7-10-3-6-15(21)23-14(10)8-13(11)20/h1-8,19-20H |
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InChI Key | GGNRJMYAXINNLX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Hydroxycoumarins |
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Direct Parent | 7-hydroxycoumarins |
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Alternative Parents | |
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Substituents | - 7-hydroxycoumarin
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 293 - 294 °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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7,7'-Dihydroxy-6,8'-bicoumarin,1TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1C1=C(O)C=CC2=C1OC(=O)C=C2 | 3364.3 | Semi standard non polar | 33892256 | 7,7'-Dihydroxy-6,8'-bicoumarin,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C=CC(=O)OC2=C1C1=CC2=C(C=C1O)OC(=O)C=C2 | 3385.1 | Semi standard non polar | 33892256 | 7,7'-Dihydroxy-6,8'-bicoumarin,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1C1=C(O[Si](C)(C)C)C=CC2=C1OC(=O)C=C2 | 3320.7 | Semi standard non polar | 33892256 | 7,7'-Dihydroxy-6,8'-bicoumarin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1C1=C(O)C=CC2=C1OC(=O)C=C2 | 3587.4 | Semi standard non polar | 33892256 | 7,7'-Dihydroxy-6,8'-bicoumarin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C=CC(=O)OC2=C1C1=CC2=C(C=C1O)OC(=O)C=C2 | 3610.0 | Semi standard non polar | 33892256 | 7,7'-Dihydroxy-6,8'-bicoumarin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C=C1C1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OC(=O)C=C2 | 3795.2 | 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 - 7,7'-Dihydroxy-6,8'-bicoumarin GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-0090000000-204ac0c7ba0b50d55cab | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin GC-MS (2 TMS) - 70eV, Positive | splash10-00di-3005900000-6b2e72a2b62fac75bbc2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 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 - 7,7'-Dihydroxy-6,8'-bicoumarin 10V, Positive-QTOF | splash10-00di-0009000000-9a9116bb5617e95a9d90 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 20V, Positive-QTOF | splash10-00di-0059000000-1e1e17ecf98ff40bb1ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 40V, Positive-QTOF | splash10-005i-0290000000-b61ae6546f6d98551d42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 10V, Negative-QTOF | splash10-00di-0039000000-d15da6fa8a69994ae55a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 20V, Negative-QTOF | splash10-00fr-0098000000-aa8f7f8e11e6f12cfb12 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 40V, Negative-QTOF | splash10-0059-0090000000-ab6dbe37d4835948555f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 10V, Positive-QTOF | splash10-00di-0009000000-123f68ee6e11cc58e296 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 20V, Positive-QTOF | splash10-00dj-0079000000-33054d95ad6a7b6a4a71 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 40V, Positive-QTOF | splash10-002r-0090000000-7e67d35d3445c532b237 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 10V, Negative-QTOF | splash10-00di-0009000000-eed04c0fa05a4d9919f2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 20V, Negative-QTOF | splash10-00di-0019000000-ea76581b48f16fa50749 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,7'-Dihydroxy-6,8'-bicoumarin 40V, Negative-QTOF | splash10-00ou-0090000000-290281b6a596f75bb26b | 2021-09-25 | Wishart Lab | View Spectrum |
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