Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:29 UTC |
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Update date | 2019-11-26 03:04:36 UTC |
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Primary ID | FDB011137 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 2-Amino-4-hydroxy-6-pteridinecarboxylic acid |
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Description | 2-Amino-4-hydroxy-6-pteridinecarboxylic acid belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively. 2-Amino-4-hydroxy-6-pteridinecarboxylic acid has been detected, but not quantified in, fishes and pulses. This could make 2-amino-4-hydroxy-6-pteridinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Amino-4-hydroxy-6-pteridinecarboxylic acid. |
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CAS Number | 948-60-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H5N5O3 |
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IUPAC name | 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid |
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InChI Identifier | InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13) |
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InChI Key | QABAUCFGPWONOG-UHFFFAOYSA-N |
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Isomeric SMILES | NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O |
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Average Molecular Weight | 207.1463 |
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Monoisotopic Molecular Weight | 207.039239051 |
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Classification |
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Description | Belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pteridines and derivatives |
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Sub Class | Pterins and derivatives |
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Direct Parent | Pterin carboxylates |
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Alternative Parents | |
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Substituents | - Pterin-6-carboxylate
- Pyrazine carboxylic acid
- Pyrazine carboxylic acid or derivatives
- Hydroxypyrimidine
- Pyrimidine
- Pyrazine
- Heteroaromatic compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | 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 | 6-Carboxypterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-3920000000-3d76f8b1533d1ce1c488 | Spectrum | Predicted GC-MS | 6-Carboxypterin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9680000000-8da2aac44785ee38b58d | Spectrum | Predicted GC-MS | 6-Carboxypterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 6-Carboxypterin, 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 | splash10-0a4l-0980000000-b3f5864ba11d3311461a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06r6-0920000000-e3fa4c4cac02e924df9a | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dm-1900000000-fd438b3ccb48b7d6a3ca | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0590000000-24af2fda53c2bbf01add | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08g0-1930000000-3e2f8348c2ca92ce8d2f | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9600000000-968da7fac93560009529 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-99937f8026369fb0e183 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0910000000-4b273b17654da5dfc29b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fu-7950000000-9cdfb1ff9c53dbb1feb3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-81d7d4c124979da045f9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0910000000-ec91dfa8dbc360f55773 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ls-9710000000-b1367905315aee6f1e37 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 63542 |
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ChEMBL ID | CHEMBL566727 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 70361 |
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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 | HMDB33136 |
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CRC / DFC (Dictionary of Food Compounds) ID | FZW68-Z:FZW68-Z |
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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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