Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:13:29 UTC |
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Update date | 2019-11-26 03:21:02 UTC |
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Primary ID | FDB022404 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Hydroxyphenethylamine |
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Description | 2-Hydroxyphenethylamine, also known as beta-phenethanolamine or 2-amino-1-phenylethanol, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 2-Hydroxyphenethylamine exists in all living organisms, ranging from bacteria to humans. 2-Hydroxyphenethylamine has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make 2-hydroxyphenethylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Hydroxyphenethylamine. |
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CAS Number | 7568-93-6 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Amino-1-phenylethanol | ChEBI | 2-Hydroxy-2-phenylethylamine | ChEBI | 2-Phenyl-2-hydroxyethylamine | ChEBI | alpha-(Aminomethyl)benzyl alcohol | ChEBI | beta-Hydroxy-beta-phenylethylamine | ChEBI | beta-Hydroxyphenethylamine | ChEBI | beta-Phenethanolamine | ChEBI | beta-Phenylethanolamine | ChEBI | Bisnorephedrine | ChEBI | Phenethanolamine | ChEBI | a-(Aminomethyl)benzyl alcohol | Generator | Α-(aminomethyl)benzyl alcohol | Generator | b-Hydroxy-b-phenylethylamine | Generator | Β-hydroxy-β-phenylethylamine | Generator | b-Hydroxyphenethylamine | Generator | Β-hydroxyphenethylamine | Generator | b-Phenethanolamine | Generator | Β-phenethanolamine | Generator | b-Phenylethanolamine | Generator | Β-phenylethanolamine | Generator | 2-amino-1-Phenyl-1-ethanol | HMDB | 2-amino-1-Phenylethanol-1 | HMDB | beta-Hydroxy-beta-phenyl-ethylamine | HMDB | beta-Hydroxy-phenethylamine | HMDB | beta-Hydroxyphenylethylamine | HMDB | DL-beta-Phenyl-beta-hydroxyethylamine | HMDB | Hydroxyethylamine | HMDB | Phenylethanolamine | HMDB | beta Phenylethanolamine | MeSH, HMDB | 2 Hydroxyphenethylamine | MeSH, HMDB | 2 Phenylethanolamine | MeSH, HMDB | 2-Phenylethanolamine | MeSH, HMDB | beta Hydroxyphenethylamine | MeSH, HMDB | 2-Hydroxyphenethylamine | ChEBI | 2-Amino-1-phenyl-1-ethanol | hmdb | 2-Amino-1-phenylethanol-1 | hmdb | beta-hydroxy-beta-phenyl-Ethylamine | hmdb | beta-hydroxy-Phenethylamine | hmdb | dl-beta-Phenyl-beta-hydroxyethylamine | hmdb | α-(aminomethyl)benzyl alcohol | Generator | β-hydroxy-β-phenylethylamine | Generator | β-hydroxyphenethylamine | Generator | β-phenethanolamine | Generator | β-phenylethanolamine | Generator |
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Predicted Properties | |
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Chemical Formula | C8H11NO |
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IUPAC name | 2-amino-1-phenylethan-1-ol |
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InChI Identifier | InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 |
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InChI Key | ULSIYEODSMZIPX-UHFFFAOYSA-N |
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Isomeric SMILES | NCC(O)C1=CC=CC=C1 |
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Average Molecular Weight | 137.179 |
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Monoisotopic Molecular Weight | 137.084063979 |
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Classification |
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Description | Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Aralkylamines |
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Alternative Parents | |
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Substituents | - Aralkylamine
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- 1,2-aminoalcohol
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary amine
- Organooxygen compound
- Primary aliphatic amine
- Alcohol
- 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: Biological location: |
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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 | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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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 | 2-Hydroxyphenethylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9300000000-3c170028e90978bc78a4 | Spectrum | Predicted GC-MS | 2-Hydroxyphenethylamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00gi-7900000000-4e2e2029648810b69611 | Spectrum | Predicted GC-MS | 2-Hydroxyphenethylamine, 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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MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9000000000-f2517cf936d9f21d158a | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9200000000-51bc9ce0c5b6d016f940 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9000000000-ed3ceb3389fd7dae6eab | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-014i-0000900000-548706c8c2ce9f09a548 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00di-0900000000-c3f1f0f273348db1d32d | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0udi-6900000000-bdb37afcb3284184bb38 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0fk9-2900000000-3bcb695c5b0cc370aa24 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-00di-0900000000-86abd5e86e5c59cb0a09 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-9c580bd32266d4f02916 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-3900000000-3768160518b34fa45421 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-e243bccdf642ef6d157c | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-3900000000-e0a333a28c523433bf7f | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-ae56725698697f1c1902 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-bd82f79b668f12d41456 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-f801fd7106bd297ab8be | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05n0-2900000000-f0de7984aa0ca45bf458 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9300000000-2d60aec56b29f9023bce | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014r-3900000000-461ccf661690efd8885e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016u-8900000000-c402bd52eafa7e43b742 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0059-9300000000-967a3865b7420c183235 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dr-0900000000-7cef59c17238b64bcf36 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-0900000000-2c5c6655275c45187596 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9700000000-1cbd1ee009138bc1c30a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2900000000-a937d4b5d96c3f30b42d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9400000000-8d40a0ed200312a3740e | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 975 |
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ChEMBL ID | CHEMBL19216 |
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KEGG Compound ID | C02735 |
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Pubchem Compound ID | 1000 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16343 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB01065 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHB36-N:HHB36-N |
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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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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 | show |
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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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