Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 20:33:26 UTC |
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Update date | 2019-11-26 03:21:58 UTC |
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Primary ID | FDB030937 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | indole-3-acetyl-β-6-D-glucose |
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Description | Indole-3-acetyl-β-6-d-glucose belongs to indole-3-acetic acid derivatives class of compounds. Those are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetyl-β-6-d-glucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Indole-3-acetyl-β-6-d-glucose can be found in a number of food items such as apple, coconut, black mulberry, and american butterfish, which makes indole-3-acetyl-β-6-d-glucose a potential biomarker for the consumption of these food products. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H19NO7 |
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IUPAC name | (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-(1H-indol-3-yl)acetate |
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InChI Identifier | InChI=1S/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2 |
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InChI Key | DKHLXGMLDJKOFU-UHFFFAOYSA-N |
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Isomeric SMILES | OC1OC(COC(=O)CC2=CNC3=CC=CC=C23)C(O)C(O)C1O |
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Average Molecular Weight | 337.328 |
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Monoisotopic Molecular Weight | 337.116151956 |
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Classification |
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Description | Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of 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 | Indolyl carboxylic acids and derivatives |
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Direct Parent | Indole-3-acetic acid derivatives |
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Alternative Parents | |
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Substituents | - Indole-3-acetic acid derivative
- 3-alkylindole
- Indole
- Monosaccharide
- Oxane
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Carboxylic acid ester
- Hemiacetal
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Polyol
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic nitrogen compound
- 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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Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-06y9-0908000000-08f00c03e645bd920b6e | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08gi-0901000000-27e226765e0b3910ce90 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-1910000000-1be180943c820e993b94 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05g0-0913000000-62a31476c97d78dd35f9 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fr-0900000000-5c99b514faacaf8ea39b | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0600-2900000000-4b1f2cdf632b10e5674a | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ff9-0609000000-529c07d619d9dcc5e044 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053s-0791000000-0b78dbe7e6d8d143d23c | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-1920000000-c45450d831f1235e1bde | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0abi-4956000000-c0d345a498b49fcfc214 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a7l-5931000000-72853a953687a67f213a | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00o3-4910000000-2d0d7d38ef08f48f2609 | 2021-10-21 | 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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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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