Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:55:34 UTC |
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Update Date | 2022-03-07 03:17:47 UTC |
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HMDB ID | HMDB0061836 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | bis(Benzyloxy)methane |
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Description | bis(Benzyloxy)methane, also known as preventol-D2, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. bis(Benzyloxy)methane is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | C(OCC1=CC=CC=C1)OCC1=CC=CC=C1 InChI=1S/C15H16O2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2 |
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Synonyms | Value | Source |
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Preventol-D2 | HMDB |
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Chemical Formula | C15H16O2 |
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Average Molecular Weight | 228.2863 |
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Monoisotopic Molecular Weight | 228.115029756 |
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IUPAC Name | {[(benzyloxy)methoxy]methyl}benzene |
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Traditional Name | {[(benzyloxy)methoxy]methyl}benzene |
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CAS Registry Number | Not Available |
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SMILES | C(OCC1=CC=CC=C1)OCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C15H16O2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2 |
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InChI Key | JCTHGPXQXLMSDK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 IndicesUnderivatized |
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Spectra |
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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 - bis(Benzyloxy)methane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-2bad5d93a451afe1f051 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - bis(Benzyloxy)methane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - bis(Benzyloxy)methane 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 - bis(Benzyloxy)methane 10V, Positive-QTOF | splash10-002f-9270000000-2b1c4c3ac3a9c752b714 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 20V, Positive-QTOF | splash10-0006-9210000000-3cf003916075b222d4c3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 40V, Positive-QTOF | splash10-0006-9000000000-f79e125a179d7185ef40 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 10V, Negative-QTOF | splash10-004i-0090000000-797809fe89e773292986 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 20V, Negative-QTOF | splash10-004i-3690000000-14e351b4a1036e9d333d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 40V, Negative-QTOF | splash10-004i-9200000000-82ef7ffef333f6217afa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 10V, Negative-QTOF | splash10-056r-5790000000-e9f55cb07e13d5cdf768 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 20V, Negative-QTOF | splash10-056u-9520000000-8eb7bcc1d4714d60bf22 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 40V, Negative-QTOF | splash10-004i-9000000000-fc58e0949de9ca4842ff | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 10V, Positive-QTOF | splash10-004l-5390000000-ca1ff64580f4fca80497 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 20V, Positive-QTOF | splash10-0006-9210000000-a1cb8417b3d64fd4d2aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 40V, Positive-QTOF | splash10-0006-9000000000-47d2029de8830d06652e | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 75979 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Yun-Choi HS, Pyo MK, Park KM: Isolation of 3-O-(4'-hydroxybenzyl)-beta-sitosterol and 4-[4'-(4"-hydroxybenzyloxy)benzyloxy]benzyl methyl ether from fresh tubers of Gastrodia elata. Arch Pharm Res. 1998 Jun;21(3):357-60. [PubMed:9875458 ]
- Ikeda Z, Oshima K, Matsubara S: Preparation and reaction of 2-aryl-3-silyl-1,3-butadiene. Org Lett. 2005 Oct 27;7(22):4859-61. [PubMed:16235907 ]
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