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 23:52:51 UTC |
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Update Date | 2023-02-21 17:26:38 UTC |
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HMDB ID | HMDB0038557 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran |
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Description | xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran, also known as 4-methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyran or neryl oxide, belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran is a celery, cortex, and diphenyl oxide tasting compound. xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran has been detected, but not quantified in, a few different foods, such as black elderberries (Sambucus nigra), gingers (Zingiber officinale), and white wine. This could make XI-3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran a potential biomarker for the consumption of these foods. xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran. |
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Structure | InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3 |
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Synonyms | Value | Source |
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3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran | ChEBI | 3,6-Dihydro-4-methyl-2-(2-methylpropen-1-yl)-2H-pyran | ChEBI | 3,6-Dihydro-4-methyl-2-(2-methylpropenyl)-2H-pyran | ChEBI | 4-Methyl-2-(2-methyl-1-propen-1-yl)-3,6-dihydro-2H-pyran | ChEBI | 4-Methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran | ChEBI | Neryl oxide | ChEBI | Nerol oxide | MeSH |
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Chemical Formula | C10H16O |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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IUPAC Name | 4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran |
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Traditional Name | 4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC1CC(C)=CCO1 |
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InChI Identifier | InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3 |
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InChI Key | FRISMOQHTLZZRP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Not Available |
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Direct Parent | Pyrans |
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Alternative Parents | |
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Substituents | - Pyran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran EI-B (Non-derivatized) | splash10-014i-9000000000-c7728956a05defa6ddc5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran EI-B (Non-derivatized) | splash10-014i-9000000000-c7728956a05defa6ddc5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran GC-MS (Non-derivatized) - 70eV, Positive | splash10-0py0-9500000000-f3d29d3d5c62599d2c0a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 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 - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 10V, Positive-QTOF | splash10-0udi-1900000000-368a69826e2649ef9845 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 20V, Positive-QTOF | splash10-0uyj-9500000000-354b9b1ed1b49bee9201 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 40V, Positive-QTOF | splash10-0gb9-9000000000-0b3a09563832b518f44d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 10V, Negative-QTOF | splash10-0udi-1900000000-44e765cd2daec5bef6c7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 20V, Negative-QTOF | splash10-0udi-5900000000-8df464ef69bfcc97c688 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 40V, Negative-QTOF | splash10-067i-9100000000-7599f12f73eed131a3e1 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 10V, Positive-QTOF | splash10-0hft-9600000000-3fd3ea10d3d866324b8a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 20V, Positive-QTOF | splash10-0aor-9000000000-8b15d65ba863a573bcf2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 40V, Positive-QTOF | splash10-014l-9000000000-bcdd6d965b814b14515c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 10V, Negative-QTOF | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 20V, Negative-QTOF | splash10-0udi-2900000000-a60813a4e90968d64c3f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran 40V, Negative-QTOF | splash10-014i-9200000000-1741d255b40beefc00fe | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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