Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 19:06:29 UTC |
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Update date | 2019-11-26 03:21:42 UTC |
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Primary ID | FDB030360 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 2-phosphoglycolate |
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Description | Phosphoglycolic acid, also known as 2-phosphoglycolate or (phosphonooxy)-acetate, is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Phosphoglycolic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Phosphoglycolic acid can be found in a number of food items such as arrowhead, rocket salad (sspecies), roselle, and natal plum, which makes phosphoglycolic acid a potential biomarker for the consumption of these food products. Phosphoglycolic acid can be found primarily throughout most human tissues. Phosphoglycolic acid exists in all living species, ranging from bacteria to humans. |
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CAS Number | 13147-57-4 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Phosphoglycolate | ChEBI | 2-Phosphoglycolic acid | Generator | Phosphoglycolate | Generator | 2-Phosphoglicolate | MeSH | Glycolate-2-p | MeSH | (Phosphonooxy)-acetate | HMDB | (Phosphonooxy)-acetic acid | HMDB | (Phosphonooxy)acetate | HMDB | (Phosphonooxy)acetic acid | HMDB | 2-Phosphonatoglycolate | HMDB | Glycolic acid di-H phosphate | HMDB | Glycolic acid dihydrogen phosphate | HMDB | Glycolic acid phosphate | HMDB | Glycophosphorate | HMDB | Glycophosphoric acid | HMDB |
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Predicted Properties | |
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Chemical Formula | C2H5O6P |
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IUPAC name | 2-(phosphonooxy)acetic acid |
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InChI Identifier | InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7) |
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InChI Key | ASCFNMCAHFUBCO-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)COP(O)(O)=O |
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Average Molecular Weight | 156.0313 |
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Monoisotopic Molecular Weight | 155.982374404 |
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Classification |
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Description | Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphoric acids and derivatives |
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Sub Class | Phosphate esters |
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Direct Parent | Monoalkyl phosphates |
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Alternative Parents | |
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Substituents | - Monoalkyl phosphate
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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 | 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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GC-MS | Phosphoglycolic acid, 3 TMS, GC-MS Spectrum | splash10-0bwa-1954000000-58b32347feea7c57657d | Spectrum | GC-MS | Phosphoglycolic acid, non-derivatized, GC-MS Spectrum | splash10-0bwa-1954000000-58b32347feea7c57657d | Spectrum | GC-MS | Phosphoglycolic acid, non-derivatized, GC-MS Spectrum | splash10-0bwa-1954000000-58b32347feea7c57657d | Spectrum | GC-MS | Phosphoglycolic acid, non-derivatized, GC-MS Spectrum | splash10-0532-0943000000-b46adc0d53ca876bee97 | Spectrum | Predicted GC-MS | Phosphoglycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9200000000-510bbb9f20d9bfcbb49d | Spectrum | Predicted GC-MS | Phosphoglycolic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01vt-9410000000-2ec3fa590a794453d406 | Spectrum | Predicted GC-MS | Phosphoglycolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Phosphoglycolic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Phosphoglycolic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Phosphoglycolic acid, TBDMS_1_2, 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 | splash10-0a4i-0900000000-72a0567ec4387e0d910f | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0900000000-a18204a3ef12341ad757 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-9700000000-b6a20a78eceb3021333f | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ufr-3900000000-e1fa686e95d11683b169 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9200000000-e7d5d6506767e5e94a14 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-36a54b95f105df968214 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9100000000-16d619e555184d5bedb5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-8900000000-fb381315634c74b7a800 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9400000000-09d97cff7876c29ad758 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-e96b44c7cf4870c8a3cb | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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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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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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