Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:54:28 UTC |
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Update date | 2024-11-29 22:27:21 UTC |
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Primary ID | FDB029352 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Indoleacetyl glutamine |
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Description | Indoleacetyl glutamine is indolic derivative of tryptophan. It is generated from indoleacetic acid. Indoleacetic acid (IAA) is a breakdown product of tryptophan metabolism and is often produced by the action of bacteria in the mammalian gut. Some endogenous production of IAA in mammalian tissues also occurs. It may be produced by the decarboxylation of tryptamine or the oxidative deamination of tryptophan. Indoleacetyl glutamine frequently occurs at low levels in urine and has been found in elevated levels in the urine of patients with hartnup disease, the characteristic symptoms of the disease are mental retardation and pellagra like skin rash. [HMDB] |
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CAS Number | 6899-04-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H17N3O4 |
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IUPAC name | 4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid |
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InChI Identifier | InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22) |
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InChI Key | DVJIJAYHBZALOJ-UHFFFAOYSA-N |
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Isomeric SMILES | NC(=O)CCC(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O |
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Average Molecular Weight | 303.3132 |
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Monoisotopic Molecular Weight | 303.121906047 |
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Classification |
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Description | Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Glutamine and derivatives |
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Alternative Parents | |
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Substituents | - Glutamine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- Fatty amide
- Fatty acyl
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Carboxamide group
- Primary carboxylic acid amide
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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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Disposition | Biological location: Source: |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Indoleacetyl glutamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a59-2920000000-f18722a0b27a4bc97d23 | Spectrum | Predicted GC-MS | Indoleacetyl glutamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-5793000000-19ad6f43825c469d8d49 | Spectrum | Predicted GC-MS | Indoleacetyl glutamine, 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 | splash10-0k9b-1893000000-db080e06058fd150bd19 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0532-2940000000-37c6d9c2f3f2ece2f9b6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f8a-4900000000-ff49a344ebc12e8637b6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0469000000-a125ff4b561ededca93d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pc3-3962000000-dcd757d07193eaae74c8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9600000000-566fd336bfec8705c5ed | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0pbc-0594000000-024cf8fa56e32e8e61c3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0536-4920000000-d363bc5db08425ca7c6a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-6900000000-ef033616118ccd2881b3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pc9-0944000000-0361add448521bcff588 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-0940000000-975c5ff1e8e0cadb1d5a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0900000000-9bdd903f4bbba459561e | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 28533316 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 25200879 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 70811 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB13240 |
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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 | |
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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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