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 17:48:42 UTC |
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Update Date | 2022-03-07 02:53:17 UTC |
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HMDB ID | HMDB0032245 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Divanillin |
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Description | Divanillin, also known as 5,5'-bivanillin or dehydrodivanillin, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on Divanillin. |
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Structure | COC1=CC(C=O)=CC(=C1O)C1=C(O)C(OC)=CC(C=O)=C1 InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3 |
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Synonyms | Value | Source |
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55-Bisvanillin | HMDB | 5,5'-Bivanillin | HMDB | 6,6'-Dihydroxy-5,5'-dimethoxy-biphenyl-3,3'-dicarbaldehyde | HMDB | Dehydrodivanillin | HMDB |
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Chemical Formula | C16H14O6 |
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Average Molecular Weight | 302.2788 |
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Monoisotopic Molecular Weight | 302.07903818 |
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IUPAC Name | 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde |
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Traditional Name | 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde |
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CAS Registry Number | 2092-49-1 |
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SMILES | COC1=CC(C=O)=CC(=C1O)C1=C(O)C(OC)=CC(C=O)=C1 |
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InChI Identifier | InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3 |
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InChI Key | NSTQUZVZBUTVPY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Biphenyls and derivatives |
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Direct Parent | Biphenyls and derivatives |
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Alternative Parents | |
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Substituents | - Biphenyl
- Methoxyphenol
- Hydroxybenzaldehyde
- Anisole
- Benzaldehyde
- Benzoyl
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Phenol
- Aryl-aldehyde
- Ether
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aldehyde
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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 - Divanillin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fk9-0193000000-f933ec0826077351450e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Divanillin GC-MS (2 TMS) - 70eV, Positive | splash10-00e9-4004900000-664b45dc8301e05eec30 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Divanillin 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 - Divanillin 10V, Positive-QTOF | splash10-0udi-0029000000-2dffc642fbf88a9ebaf9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 20V, Positive-QTOF | splash10-0udi-0489000000-cb10ec00b3f7eacb98d7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 40V, Positive-QTOF | splash10-056r-1590000000-3e973ba2379937f48484 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 10V, Negative-QTOF | splash10-0udi-0009000000-f33aca81f233e703ecdd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 20V, Negative-QTOF | splash10-0udi-0759000000-283df744ad5b582a449b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 40V, Negative-QTOF | splash10-000i-4950000000-171c0191a07e59f1b30e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 10V, Negative-QTOF | splash10-0udi-0009000000-249366f987125f746469 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 20V, Negative-QTOF | splash10-0a4i-0090000000-5c9e12708f3a8f9cbe03 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 40V, Negative-QTOF | splash10-014i-1490000000-316cbd339bd0fed1bf66 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 10V, Positive-QTOF | splash10-002b-0091000000-e3fd70238ba4a64f23ea | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 20V, Positive-QTOF | splash10-004j-0091000000-4b983aa0137c30e4a544 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Divanillin 40V, Positive-QTOF | splash10-0a4l-0791000000-7d9e033dceb9f331aadd | 2021-09-23 | Wishart Lab | View Spectrum |
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