Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 18:45:43 UTC |
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Update Date | 2016-11-09 01:17:33 UTC |
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Accession Number | CHEM022660 |
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Identification |
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Common Name | 5-Hydroxy-6-methoxyindole glucuronide |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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5-Hydroxy-6-methoxyindole glucuronoside | HMDB | 6-Methoxy-1H-indol-5-yl-beta-D-glucopyranosiduronic acid | HMDB | 6-Methoxy-1H-indol-5-yl-beta-delta-glucopyranosiduronic acid | HMDB | 5-H-6-MIG | MeSH, HMDB | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylate | Generator, HMDB | 5-Hydroxy-6-methoxyindole glucuronide | MeSH |
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Chemical Formula | C15H17NO8 |
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Average Molecular Mass | 339.297 g/mol |
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Monoisotopic Mass | 339.095 g/mol |
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CAS Registry Number | 77463-71-9 |
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IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-methoxy-1H-indol-5-yl)oxy]oxane-2-carboxylic acid |
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SMILES | COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2C=CNC2=C1 |
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InChI Identifier | InChI=1S/C15H17NO8/c1-22-8-5-7-6(2-3-16-7)4-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-5,10-13,15-19H,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1 |
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InChI Key | MLRMPLSCFCMXGJ-DKBOKBLXSA-N |
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Chemical Taxonomy |
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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
- O-glycosyl compound
- Indole
- Indole or derivatives
- Anisole
- Alkyl aryl ether
- Beta-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Benzenoid
- Oxane
- Pyran
- Pyrrole
- Heteroaromatic compound
- Secondary alcohol
- Organoheterocyclic compound
- Azacycle
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Ether
- Carboxylic acid
- Organonitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Alcohol
- Organic nitrogen 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0abc-9242000000-dfd4e387e92fad5d8ca5 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-03dr-6272049000-92b416fd6dd27728ee22 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dl-0905000000-ca082ed83a5b427342ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0900000000-0aafd68dcafe7432d76c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0292-1900000000-484677b40c4cabf2d597 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01pc-2937000000-04ac3e501bd631f2a913 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dj-1911000000-27b6a6ec8276878fbb00 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dj-2900000000-81b42186c92d3205d920 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0209000000-f617d00b88fec92bf709 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-cad3cfb24cfb543cf152 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-2900000000-9404f141e82f935c84aa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03k9-0917000000-b5f6c20ec89ca06e0e2b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-0920000000-b39bc3ed964caf8b8041 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-3920000000-0f328f7f0a70fb08ce30 | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0010363 |
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FooDB ID | FDB027515 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 170259 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 196512 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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