Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:44:47 UTC |
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Update date | 2015-07-21 06:59:32 UTC |
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Primary ID | FDB028775 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol |
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Description | (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol, also known as (1R,2R)-hydrobenzoin, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids (+)-(1R,2R)-1,2-Diphenylethane-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 (+)-(1R,2R)-1,2-diphenylethane-1,2-diol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol. |
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CAS Number | 52340-78-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C14H14O2 |
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IUPAC name | (1R,2R)-1,2-diphenylethane-1,2-diol |
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InChI Identifier | InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1 |
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InChI Key | IHPDTPWNFBQHEB-ZIAGYGMSSA-N |
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Isomeric SMILES | O[C@@H]([C@H](O)C1=CC=CC=C1)C1=CC=CC=C1 |
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Average Molecular Weight | 214.2598 |
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Monoisotopic Molecular Weight | 214.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Not Available |
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Direct Parent | Stilbenes |
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Alternative Parents | |
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Substituents | - Stilbene
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Alcohol
- 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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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 | (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-5900000000-394061468aba8a77892d | Spectrum | Predicted GC-MS | (+)-(1R,2R)-1,2-Diphenylethane-1,2-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-2920000000-fc1221353fb61e845a68 | Spectrum | Predicted GC-MS | (+)-(1R,2R)-1,2-Diphenylethane-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 | splash10-014i-0290000000-a262606cc49f18a8a839 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-1940000000-fadcef7404e01b142764 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-9300000000-95ff5df80e838be0f134 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-cdff589dfb8ea36de40c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-9360000000-66e82b42c9eca1c9961a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9200000000-05181718f5122f0c81f3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01ot-0960000000-a0a78e56e3571cd7ca87 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ot-3920000000-48ca05e5e1d0755cdced | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00or-7900000000-95b629b0c904ea4b49d4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0920000000-e071a779a26566e55313 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-0900000000-796a11bed9a0db34dbb2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9200000000-45d257971bc1882043a1 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 745456 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C16015 |
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Pubchem Compound ID | 853019 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12111 |
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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 | show |
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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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