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 18:42:36 UTC |
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Update Date | 2022-03-07 02:53:54 UTC |
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HMDB ID | HMDB0033936 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,3'-Bisjuglone |
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Description | 3,3'-Bisjuglone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 3,3'-Bisjuglone has been detected, but not quantified in, nuts. This could make 3,3'-bisjuglone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3'-Bisjuglone. |
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Structure | OC1=CC=CC2=C1C(=O)C(=CC2=O)C1=CC(=O)C2=C(C(O)=CC=C2)C1=O InChI=1S/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H |
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Synonyms | Value | Source |
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3,3'-Bijuglone | HMDB | 8,8'-Dihydroxy[2,2'-binaphthalene]-1,1',4,4'-tetrone, 9ci | HMDB |
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Chemical Formula | C20H10O6 |
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Average Molecular Weight | 346.2898 |
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Monoisotopic Molecular Weight | 346.047738052 |
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IUPAC Name | 8-hydroxy-2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1,4-dihydronaphthalene-1,4-dione |
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Traditional Name | 8-hydroxy-2-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione |
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CAS Registry Number | 61836-43-9 |
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SMILES | OC1=CC=CC2=C1C(=O)C(=CC2=O)C1=CC(=O)C2=C(C(O)=CC=C2)C1=O |
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InChI Identifier | InChI=1S/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H |
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InChI Key | YSWLZVWSHJYBPI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthoquinones |
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Direct Parent | Naphthoquinones |
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Alternative Parents | |
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Substituents | - Naphthoquinone
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | 270 °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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3,3'-Bisjuglone,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC2=C1C(=O)C(C1=CC(=O)C3=CC=CC(O)=C3C1=O)=CC2=O | 3515.9 | Semi standard non polar | 33892256 | 3,3'-Bisjuglone,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC2=C1C(=O)C(C1=CC(=O)C3=CC=CC(O[Si](C)(C)C)=C3C1=O)=CC2=O | 3490.4 | Semi standard non polar | 33892256 | 3,3'-Bisjuglone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C(C1=CC(=O)C3=CC=CC(O)=C3C1=O)=CC2=O | 3766.8 | Semi standard non polar | 33892256 | 3,3'-Bisjuglone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C(C1=CC(=O)C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C1=O)=CC2=O | 3982.6 | 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 - 3,3'-Bisjuglone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-0329000000-1cf615797359700a8655 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3'-Bisjuglone GC-MS (2 TMS) - 70eV, Positive | splash10-00di-6301900000-057cfbe905d8cc60ca1a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3'-Bisjuglone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3'-Bisjuglone 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 - 3,3'-Bisjuglone 10V, Positive-QTOF | splash10-0002-0009000000-80cafe5ec9a03b441368 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 20V, Positive-QTOF | splash10-0002-0639000000-d2ab90dfc122053857da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 40V, Positive-QTOF | splash10-0092-6922000000-6092563433664f2b9dee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 10V, Negative-QTOF | splash10-0002-0009000000-c79cb51d2007fabfbe2c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 20V, Negative-QTOF | splash10-0002-0009000000-aee9884ab966426561e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 40V, Negative-QTOF | splash10-0002-5619000000-2267aa9354830ef73db3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 10V, Negative-QTOF | splash10-0002-0009000000-bdb4775e307fe8a890fb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 20V, Negative-QTOF | splash10-0002-0009000000-bdb4775e307fe8a890fb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 40V, Negative-QTOF | splash10-0170-0096000000-27adfa07c56b95e30de1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 10V, Positive-QTOF | splash10-0002-0009000000-b7ef64c959da91cf9841 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 20V, Positive-QTOF | splash10-0002-0009000000-b7ef64c959da91cf9841 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Bisjuglone 40V, Positive-QTOF | splash10-0002-0913000000-52c772049a8731305c64 | 2021-09-24 | Wishart Lab | View Spectrum |
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