Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:15:10 UTC |
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Update date | 2015-07-21 06:57:15 UTC |
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Primary ID | FDB022514 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5,6-Dihydroxyindole-2-carboxylic acid |
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Description | 5,6-Dihydroxyindole-2-carboxylic acid, also known as DHICA, belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. 5,6-Dihydroxyindole-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 4790-08-3 |
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Structure | |
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Synonyms | Synonym | Source |
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5,6-DHICA | ChEBI | 5,6-Dihydroxy-2-indolecarboxylic acid | ChEBI | 5,6-Dihydroxy-2-indolylcarboxylic acid | ChEBI | 5,6-Dihydroxyindole-2-carboxylate | ChEBI | DHI2c | ChEBI | DHICA | ChEBI | 5,6-Dihydroxy-2-indolecarboxylate | Generator | 5,6-Dihydroxy-2-indolylcarboxylate | Generator | 5,6-Dihydroxy-1H-indole-2-carboxylate | HMDB | 5,6-Dihydroxy-1H-indole-2-carboxylic acid | HMDB | 2-Carboxy-5,6-dihydroxyindole | HMDB | 5,6-Dihydroxy-2-carboxyindole | HMDB | 5,6-Dihydroxyindole-2-carboxylic acid | HMDB | 5,6-Dhica | hmdb | DHI2C | hmdb |
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Predicted Properties | |
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Chemical Formula | C9H7NO4 |
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IUPAC name | 5,6-dihydroxy-1H-indole-2-carboxylic acid |
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InChI Identifier | InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14) |
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InChI Key | YFTGOBNOJKXZJC-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)C1=CC2=C(N1)C=C(O)C(O)=C2 |
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Average Molecular Weight | 193.1562 |
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Monoisotopic Molecular Weight | 193.037507717 |
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Classification |
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Description | Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolecarboxylic acids and derivatives |
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Direct Parent | Indolecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Indolecarboxylic acid derivative
- Hydroxyindole
- Indole
- Pyrrole-2-carboxylic acid
- Pyrrole-2-carboxylic acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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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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Predicted GC-MS | 5,6-Dihydroxyindole-2-carboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dj-0900000000-86e3bb7f8c4c5358f1ef | Spectrum | Predicted GC-MS | 5,6-Dihydroxyindole-2-carboxylic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00du-5329000000-6168733ed8a73f569928 | Spectrum | Predicted GC-MS | 5,6-Dihydroxyindole-2-carboxylic 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 | splash10-002f-0900000000-4323f8e82f9ef2c149e8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-5180e19b4ff79f8ccbe8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01bc-3900000000-523d85a810268dbe9cf7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-6d7269d6d89c3eae16f9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0005-0900000000-4d67dcdd279043d44620 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-1900000000-968f54cfbf806d2e2389 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-0900000000-7937a0f008a025981516 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-b0b74fab2c882d47700d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xs-2900000000-a0ec9715df089ba80b98 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-b8d69868735567e6ffd7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-0900000000-b28b84208bb53ec6a35b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00fu-5900000000-f33eeedd7677021f68df | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 106648 |
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ChEMBL ID | CHEMBL267855 |
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KEGG Compound ID | C04185 |
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Pubchem Compound ID | 119405 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16875 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB01253 |
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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 | 1444022 |
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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 | Name | Gene Name | UniProt ID |
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Macrophage migration inhibitory factor | MIF | P14174 |
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Pathways | |
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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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