Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:22:30 UTC |
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Update date | 2015-07-21 06:57:27 UTC |
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Primary ID | FDB022966 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Benzoquinoneacetic acid |
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Description | Benzoquinoneacetic acid is an oxidized phase of the oxidation-reduction system homogentisic-benzoquinoneacetic acid. This compound is secreted in large quantities in the urine of patients suffering from cyanosis. Cyanosis is the bluish coloration of the skin due to the presence of deoxygenated hemoglobin in blood vessels near the skin surface. (Ella H. Fishberg, J. Biol. Chem., Jan 1948; 172: 155 - 163; Wikipedia) [HMDB] |
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CAS Number | 10275-07-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H6O4 |
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IUPAC name | 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetic acid |
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InChI Identifier | InChI=1S/C8H6O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12) |
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InChI Key | RAPRJRLALQKSHB-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)CC1=CC(=O)C=CC1=O |
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Average Molecular Weight | 166.1308 |
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Monoisotopic Molecular Weight | 166.02660868 |
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Classification |
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Description | Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. |
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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 | Carbonyl compounds |
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Direct Parent | P-benzoquinones |
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Alternative Parents | |
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Substituents | - P-benzoquinone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: |
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Role | Indirect biological role: |
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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 | Benzoquinoneacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-6900000000-51321079231d86b295a3 | Spectrum | Predicted GC-MS | Benzoquinoneacetic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-8920000000-6c81edffefa422ba173a | Spectrum | Predicted GC-MS | Benzoquinoneacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Benzoquinoneacetic 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-fa130465e081632f69f1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dj-4900000000-cd386239c5244d6527df | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0690-9000000000-db1f626a086c73a6579e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0900000000-8b51337fe9bfda05eb61 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xs-0900000000-9afdadb1210637bd69a5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-9700000000-6f354928322b23cc865b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-a28fdef9c1c00d45c3ff | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-6a3b331dfd30a9e6f27b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xu-9500000000-a79dd2db908026733181 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-c9641136c29dd5040863 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2900000000-ee5a7e2a4027680d79ed | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0l6u-9300000000-52241a6448ab82fb7f18 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13628337 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 21252288 |
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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 | HMDB02334 |
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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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