Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:24:47 UTC |
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Update date | 2015-07-21 06:59:07 UTC |
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Primary ID | FDB027465 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Salicylate glucuronide |
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Description | 1-salicylate glucuronide is a natural human metabolite of 1-salicylate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] |
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CAS Number | 7695-70-7 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Salicylic acid glucuronide | Generator | Salicylphenolic glucuronide | HMDB | Phenolic sa glucuronide | HMDB | Salicyl phenolic glucuronide | HMDB | 1-salicylic acid glucuronide | hmdb |
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Predicted Properties | |
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Chemical Formula | C13H14O9 |
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IUPAC name | (2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
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InChI Identifier | InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1 |
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InChI Key | JSCWDKKMLIQCMR-CDHFTJPESA-N |
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Isomeric SMILES | O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2C(O)=O)O[C@@H]([C@H]1O)C(O)=O |
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Average Molecular Weight | 314.2449 |
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Monoisotopic Molecular Weight | 314.063782046 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Benzoic acid or derivatives
- Benzoic acid
- Phenoxy compound
- Benzoyl
- Phenol ether
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Hydroxy acid
- Monosaccharide
- Pyran
- Oxane
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Acetal
- Polyol
- Oxacycle
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Biological role: |
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Foods | Cocoa and cocoa products Grains: Nuts and legumes: Fruits and vegetables: Fats and oils: Beverages: |
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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 | 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 | 1-Salicylate glucuronide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052k-9550000000-bfda1443b58a18123c50 | Spectrum | Predicted GC-MS | 1-Salicylate glucuronide, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0bt9-1011049000-42a32c8c51d46ffd0169 | Spectrum | Predicted GC-MS | 1-Salicylate glucuronide, 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 | splash10-00ks-1973000000-626961414acef91a46e2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-2910000000-b9397faa4d283bb568d1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dr-5900000000-1fd528ecdb5c9f4fcbe4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03y0-2896000000-302900a94acf22b2daf0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ko-7890000000-594604f1c9702490b07e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000f-9400000000-8c26f4535f98da190248 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0101-0963000000-ebf3eac7c713cd9bf3dd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0590000000-1aaab307bf3a5b00d497 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-3910000000-04c172fc176eb5e48bec | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-8493000000-d94d821ee31388a8475d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9230000000-c3f15af9ffa42a5d85de | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-ce072de00a54930bd67f | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 2341148 |
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ChEMBL ID | CHEMBL1371375 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 3084023 |
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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 | HMDB10313 |
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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 | Name | Gene Name | UniProt ID |
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UDP-glucuronosyltransferase 2B28 | UGT2B28 | Q9BY64 | UDP-glucuronosyltransferase 2B4 | UGT2B4 | P06133 | UDP-glucuronosyltransferase 1-4 | UGT1A4 | P22310 | UDP-glucuronosyltransferase 2B7 | UGT2B7 | P16662 | UDP-glucuronosyltransferase 2B15 | UGT2B15 | P54855 | UDP-glucuronosyltransferase 2A1 | UGT2A1 | Q9Y4X1 | UDP-glucuronosyltransferase 1-1 | UGT1A1 | P22309 | UDP-glucuronosyltransferase 1-9 | UGT1A9 | O60656 | UDP-glucuronosyltransferase 1-3 | UGT1A3 | P35503 | UDP-glucuronosyltransferase 2B17 | UGT2B17 | O75795 | UDP-glucuronosyltransferase 1-6 | UGT1A6 | P19224 | UDP-glucuronosyltransferase 1-5 | UGT1A5 | P35504 | UDP-glucuronosyltransferase 2B11 | UGT2B11 | O75310 | UDP-glucuronosyltransferase 2A3 | UGT2A3 | Q6UWM9 | Beta-glucuronidase | GUSB | P08236 |
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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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