Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 19:09:00 UTC |
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Update date | 2019-11-26 03:21:43 UTC |
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Primary ID | FDB030383 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 3,4-dihydroxymandelate |
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Description | 3,4-dihydroxymandelic acid, also known as 3,4-dihydroxyphenylglycolate or (3,4-dihydroxyphenyl)(hydroxy)acetic acid, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3,4-dihydroxymandelic acid is soluble (in water) and a moderately acidic compound (based on its pKa). 3,4-dihydroxymandelic acid can be found in a number of food items such as lime, pitanga, sapodilla, and persimmon, which makes 3,4-dihydroxymandelic acid a potential biomarker for the consumption of these food products. 3,4-dihydroxymandelic acid can be found primarily in blood and urine, as well as in human nerve cells tissue. In humans, 3,4-dihydroxymandelic acid is involved in a couple of metabolic pathways, which include disulfiram action pathway and tyrosine metabolism. 3,4-dihydroxymandelic acid is also involved in several metabolic disorders, some of which include hawkinsinuria, alkaptonuria, dopamine beta-hydroxylase deficiency, and tyrosinemia, transient, of the newborn. |
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CAS Number | 775-01-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H8O5 |
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IUPAC name | 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid |
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InChI Identifier | InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) |
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InChI Key | RGHMISIYKIHAJW-UHFFFAOYSA-N |
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Isomeric SMILES | OC(C(O)=O)C1=CC=C(O)C(O)=C1 |
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Average Molecular Weight | 184.1461 |
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Monoisotopic Molecular Weight | 184.037173366 |
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Classification |
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Classification | Not classified |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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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GC-MS | 3,4-Dihydroxymandelic acid, non-derivatized, GC-MS Spectrum | splash10-0a4i-0629000000-ae329bc0399bdead30ee | Spectrum | GC-MS | 3,4-Dihydroxymandelic acid, 4 TMS, GC-MS Spectrum | splash10-0a4i-1679200000-30b0a470753b8a534ffb | Spectrum | GC-MS | 3,4-Dihydroxymandelic acid, non-derivatized, GC-MS Spectrum | splash10-0a4i-0629000000-ae329bc0399bdead30ee | Spectrum | GC-MS | 3,4-Dihydroxymandelic acid, non-derivatized, GC-MS Spectrum | splash10-0a4i-1679200000-30b0a470753b8a534ffb | Spectrum | GC-MS | 3,4-Dihydroxymandelic acid, non-derivatized, GC-MS Spectrum | splash10-0a4i-0938000000-048f9a7dbf493cb105d0 | Spectrum | Predicted GC-MS | 3,4-Dihydroxymandelic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06rl-2900000000-45a24bed7c390b0517a9 | Spectrum | Predicted GC-MS | 3,4-Dihydroxymandelic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-1009100000-2a01ecfd802a6d86fff7 | Spectrum | Predicted GC-MS | 3,4-Dihydroxymandelic acid, 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-01qi-1900000000-54c118704077cc354da7 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-03k9-5900000000-ef520e550b3f5cce89d4 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0a4l-7900000000-2c2914429bf7b73d4a33 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-001i-0900000000-80a2a015caa693fb0bdb | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-000i-0900000000-5d651845e3e03edc63dc | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-000i-0900000000-5ed666462a4d020d9bad | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-000i-1900000000-f785c36e33914dd6cfa0 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative | splash10-052r-3900000000-15fd25c25c09bb878912 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-0002-9400000000-42f34c3c13cd670ff16f | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative | splash10-000i-0900000000-e0e14e382ffa485ebcfc | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-001i-0900000000-80a2a015caa693fb0bdb | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000i-0900000000-717de91658e43f0217e4 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000i-0900000000-5ed666462a4d020d9bad | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000i-1900000000-f7a0f4c346c5c2d4669f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-052r-3900000000-15fd25c25c09bb878912 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-000i-0900000000-e0e14e382ffa485ebcfc | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , negative | splash10-00kr-0900000000-bd002360ad3147f32bdb | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0002-9400000000-42f34c3c13cd670ff16f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-1b8bb3963db8dbdf68b7 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-0900000000-adc00447f61ba09ff2b9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-c3215810f102f9a6bcd5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0r7i-7900000000-d9fef758451d2742cf58 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-0900000000-6ac7602cc5f3af701662 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0apr-0900000000-b6bce5b5e83f1dd663a7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2900000000-dfbd957390c079614963 | 2017-09-01 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 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, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 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 | 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 | 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 | 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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