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 17:50:27 UTC |
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Update Date | 2022-03-07 02:53:23 UTC |
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HMDB ID | HMDB0032553 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Vanillin 3-(L-menthoxy)propane-1,2-diol acetal |
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Description | Vanillin 3-(L-menthoxy)propane-1,2-diol acetal belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Vanillin 3-(L-menthoxy)propane-1,2-diol acetal. |
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Structure | COC1=C(O)C=CC(=C1)C1OCC(COC2CC(C)CCC2C(C)C)O1 InChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3 |
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Synonyms | Value | Source |
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2-Methoxy-4-[4-[[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]methyl]-1,3-dioxolan-2-yl]-phenol | HMDB |
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Chemical Formula | C21H32O5 |
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Average Molecular Weight | 364.4758 |
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Monoisotopic Molecular Weight | 364.224974134 |
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IUPAC Name | 2-methoxy-4-[4-({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]phenol |
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Traditional Name | 4-(4-{[(2-isopropyl-5-methylcyclohexyl)oxy]methyl}-1,3-dioxolan-2-yl)-2-methoxyphenol |
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CAS Registry Number | 180964-47-0 |
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SMILES | COC1=C(O)C=CC(=C1)C1OCC(COC2CC(C)CCC2C(C)C)O1 |
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InChI Identifier | InChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3 |
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InChI Key | ZOGKSXQLOOQXFG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Meta-dioxolane
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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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 - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kg-8913000000-036a5052e289a918456d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal GC-MS (1 TMS) - 70eV, Positive | splash10-00dl-9521400000-b17e987ce42e5e7950d4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 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 - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 10V, Positive-QTOF | splash10-014i-0719000000-842f887cdd1574fab112 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 20V, Positive-QTOF | splash10-05tr-3916000000-58438b5b397405208854 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 40V, Positive-QTOF | splash10-0609-7900000000-6dd1fb5360412eb89240 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 10V, Negative-QTOF | splash10-03di-0409000000-c1be73d55ca2c6985338 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 20V, Negative-QTOF | splash10-0a4i-0901000000-2ea0541d6bf5ea16e518 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 40V, Negative-QTOF | splash10-0a4r-0900000000-0b5d71f80d53fd63b6ce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 10V, Positive-QTOF | splash10-014i-3119000000-8f02bfe2133ec6861bb3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 20V, Positive-QTOF | splash10-0002-9432000000-605f22536ae54d1c573b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 40V, Positive-QTOF | splash10-000i-4910000000-51535508399b24122f5f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 10V, Negative-QTOF | splash10-03di-0309000000-8e747c345ec322b6d9b0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 20V, Negative-QTOF | splash10-01qi-0915000000-408fdb6d9b111674b1ee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 3-(L-menthoxy)propane-1,2-diol acetal 40V, Negative-QTOF | splash10-03du-1927000000-cd649462075db1978f48 | 2021-09-23 | Wishart Lab | View Spectrum |
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