Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:14:20 UTC |
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Update date | 2015-07-21 06:57:13 UTC |
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Primary ID | FDB022458 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | trans-1,2-Dihydrobenzene-1,2-diol |
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Description | trans-1,2-Dihydrobenzene-1,2-diol belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. trans-1,2-Dihydrobenzene-1,2-diol has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make trans-1,2-dihydrobenzene-1,2-diol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on trans-1,2-Dihydrobenzene-1,2-diol. |
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CAS Number | 103302-38-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H8O2 |
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IUPAC name | (1R,2R)-cyclohexa-3,5-diene-1,2-diol |
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InChI Identifier | InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1 |
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InChI Key | YDRSQRPHLBEPTP-PHDIDXHHSA-N |
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Isomeric SMILES | O[C@@H]1C=CC=C[C@H]1O |
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Average Molecular Weight | 112.1265 |
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Monoisotopic Molecular Weight | 112.0524295 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | 1,2-diols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- 1,2-diol
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | trans-1,2-Dihydrobenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zfu-9000000000-36be6170d6aeb143432b | Spectrum | Predicted GC-MS | trans-1,2-Dihydrobenzene-1,2-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xu-9710000000-3400c66fcd577a2df022 | Spectrum | Predicted GC-MS | trans-1,2-Dihydrobenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | trans-1,2-Dihydrobenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1900000000-d7121c202776bf3f1ff8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-5900000000-51396982b568c547b4fb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udl-9000000000-db963106694d68d1163c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-983307a7cfa91742b0da | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1900000000-185fc58f8f3b52505cdd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ik9-9300000000-9f1f8262efe5adb2f0c9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-e3d808ea4d2d2f328d1f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxs-9000000000-b7cca48fb6c1e036eb1b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbi-9000000000-569b7f3fc872051f9af9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3900000000-e87e4c500aa5823cd259 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9100000000-6db11e4f5f30c8c63a0c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-b39a7571486a5e8d439c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 131491 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C04221 |
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Pubchem Compound ID | 149186 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16740 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB01164 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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