Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:34 UTC |
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Update date | 2020-04-21 18:02:05 UTC |
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Primary ID | FDB000457 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol |
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Description | 3,4-Dihydroxyphenylglycol, also known as DHPG or DOPEG, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3,4-Dihydroxyphenylglycol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,4-Dihydroxyphenylglycol exists in all living organisms, ranging from bacteria to humans. 3,4-Dihydroxyphenylglycol has been detected, but not quantified in, olives. This could make 3,4-dihydroxyphenylglycol a potential biomarker for the consumption of these foods. 3,4-Dihydroxyphenylglycol, with regard to humans, has been linked to the inborn metabolic disorder menkes disease. |
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CAS Number | 3343-19-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C8H10O4 |
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IUPAC name | 4-(1,2-dihydroxyethyl)benzene-1,2-diol |
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InChI Identifier | InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 |
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InChI Key | MTVWFVDWRVYDOR-UHFFFAOYSA-N |
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Isomeric SMILES | OCC(O)C1=CC(O)=C(O)C=C1 |
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Average Molecular Weight | 170.1626 |
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Monoisotopic Molecular Weight | 170.057908808 |
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Classification |
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Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Catechols |
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Alternative Parents | |
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Substituents | - Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary 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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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 56.47%; H 5.92%; O 37.61% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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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GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, 4 TMS, GC-MS Spectrum | splash10-0a59-0965000000-0c949d05cfff1600a5db | Spectrum | GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, non-derivatized, GC-MS Spectrum | splash10-00y3-8900000000-0cb05419b964f5d6016b | Spectrum | GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, non-derivatized, GC-MS Spectrum | splash10-0a59-0965000000-0c949d05cfff1600a5db | Spectrum | GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, non-derivatized, GC-MS Spectrum | splash10-0a4j-0936000000-6334bc60ea77682060ca | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ly9-2900000000-9512bd346f5c1a6474d1 | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-3009500000-7ac807311c5bfb441ee9 | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TMS_3_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-00fr-2900000000-fbceba2f96c4ee1154ae | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-000i-9300000000-dd28ad7f56904a5c7c7e | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0bvi-9200000000-b9f4f1a5509344427d53 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-52) , Positive | splash10-00y3-8900000000-0cb05419b964f5d6016b | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , negative | splash10-0udi-0900000000-d656bf5821ba57e34cfa | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-0uk9-0900000000-d35e76633f689d86ec71 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-00di-0900000000-98bd90051b89e92f7383 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-785c9bdff21d7558b9b4 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-1900000000-953cf944dd232b8d7832 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zg0-7900000000-cb8414fe82a1c814f764 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-a3cd8f79f0fba00900c3 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-1900000000-ecff175233ea65fe5f8f | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-7900000000-f8265f1946f33cedd546 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-0900000000-e314b75f5fe1649a113b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fl0-0900000000-1e4c5e4e19625ce53572 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9400000000-637155f483cd289f34ec | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-73931a09199f234b44b2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0nmr-3900000000-563a89742bb8d15cecc4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ue9-9100000000-5934a8f5824689891a5d | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | MKF52-H:BCL67-Y |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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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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