Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:44 UTC |
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Update date | 2019-11-26 03:20:27 UTC |
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Primary ID | FDB021492 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Glucopyranosyl anthranilate |
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Description | beta-D-Glucopyranosyl anthranilate belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. beta-D-Glucopyranosyl anthranilate has been detected, but not quantified in, corns (Zea mays) and fruits. This could make beta-D-glucopyranosyl anthranilate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on beta-D-Glucopyranosyl anthranilate. |
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CAS Number | 13283-31-3 |
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Structure | |
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Synonyms | Synonym | Source |
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b-D-Glucopyranosyl anthranilate | Generator | b-D-Glucopyranosyl anthranilic acid | Generator | beta-D-Glucopyranosyl anthranilic acid | Generator | Β-D-glucopyranosyl anthranilate | Generator | Β-D-glucopyranosyl anthranilic acid | Generator | 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoic acid | Generator | Glucopyranosyl anthranilic acid | Generator | Glucopyranosyl anthranilate | manual |
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Predicted Properties | |
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Chemical Formula | C13H17NO7 |
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IUPAC name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoate |
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InChI Identifier | InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2 |
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InChI Key | GTQKOJVFDJDUGN-UHFFFAOYSA-N |
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Isomeric SMILES | NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O |
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Average Molecular Weight | 299.2766 |
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Monoisotopic Molecular Weight | 299.100501903 |
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Classification |
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Description | Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
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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 | Hexoses |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- Aminobenzoic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Aniline or substituted anilines
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Vinylogous amide
- Secondary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Acetal
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Alcohol
- Amine
- Primary alcohol
- Organic nitrogen compound
- Organonitrogen compound
- 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 | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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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 | C 52.17%; H 5.73%; N 4.68%; O 37.42% | DFC |
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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 | Glucopyranosyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pir-9650000000-e110171444bec3734fce | Spectrum | Predicted GC-MS | Glucopyranosyl anthranilate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-2911320000-194a8890697f50fbda88 | Spectrum | Predicted GC-MS | Glucopyranosyl anthranilate, 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 | splash10-0080-0921000000-f532c1bf570386ae4b08 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0900000000-0d410bb4a53ec16dd053 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dr-6900000000-925548d4631874d820cd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kv-2950000000-2cde06198b65478517ed | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-8910000000-a0d921265933e174c623 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-e67ac52d13b029025ba4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0903000000-a49df83bb78846da1e53 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-3900000000-51405a736ca8414b1c5d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9510000000-148c624b804dab79e349 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9310000000-5605ad3e1c91bdbebf4e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9300000000-da0b651a85219e642d14 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-a56bb6561b73fe39863e | 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 | HMDB41517 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLS86-X:NZH94-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | ANTHRANILIC-ACID-BETA-D-GLUCOSIDE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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