Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:52:07 UTC |
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Update date | 2017-03-11 23:00:56 UTC |
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Primary ID | FDB029224 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Formyl-5-hydroxykynurenamine |
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Description | Formyl-5-hydroxykynurenamine, also known as 6-hydroxymelatonin, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Formyl-5-hydroxykynurenamine exists in all living organisms, ranging from bacteria to humans. Formyl-5-hydroxykynurenamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make formyl-5-hydroxykynurenamine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Formyl-5-hydroxykynurenamine. |
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CAS Number | 2208-41-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H12N2O3 |
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IUPAC name | N-[2-(3-aminopropanoyl)-4-hydroxyphenyl]formamide |
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InChI Identifier | InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13) |
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InChI Key | CKAXPTWYSHDIBN-UHFFFAOYSA-N |
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Isomeric SMILES | NCCC(=O)C1=C(NC=O)C=CC(O)=C1 |
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Average Molecular Weight | 208.2139 |
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Monoisotopic Molecular Weight | 208.08479226 |
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Classification |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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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 | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Anilide
- Benzoyl
- Aryl alkyl ketone
- N-arylamide
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Beta-aminoketone
- Benzenoid
- Vinylogous amide
- Amino acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Primary amine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | 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 | Formyl-5-hydroxykynurenamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-8900000000-a7dfb341fd862129e334 | Spectrum | Predicted GC-MS | Formyl-5-hydroxykynurenamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-4920000000-d09c34c768fad3b989b4 | Spectrum | Predicted GC-MS | Formyl-5-hydroxykynurenamine, 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 | splash10-06sl-0930000000-9db8e3dae4d6b087e5b4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03ec-1900000000-218e623c24db925a83c2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-3900000000-36941f33d52e98b5147a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0980000000-ca7dd839f42d8cd4bea9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-6d5837bfc6681842fbb6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054o-6900000000-a30b799e2dc97afbd9b3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bt9-2790000000-203573aa857375a3a9a6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ox-8900000000-0583a5d5a5c907fc7967 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-19262f47687e4943cc92 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06rx-0930000000-8d93d22f96d424c42e07 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fu-0910000000-9c5660191dd689b05968 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-1900000000-3daac020b14833b9b056 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 389614 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05647 |
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Pubchem Compound ID | 440743 |
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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 | HMDB12948 |
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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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