| Record Information |
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| Version | 1.0 |
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| Creation date | 2020-04-03 17:09:52 UTC |
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| Update date | 2020-04-03 17:09:53 UTC |
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| Primary ID | FDB098412 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Phenyl-Leucine |
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| Description | Phenyl-Leucine belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Phenyl-Leucine has been detected, but not quantified in, milk (cow). This could make phenyl-leucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenyl-Leucine. |
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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 | C12H17NO2 |
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| IUPAC name | (2S)-4-methyl-2-(phenylamino)pentanoic acid |
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| InChI Identifier | InChI=1S/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1 |
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| InChI Key | GUKOKXKMWGOHJJ-NSHDSACASA-N |
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| Isomeric SMILES | [H][C@@](CC(C)C)(NC1=CC=CC=C1)C(O)=O |
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| Average Molecular Weight | 207.273 |
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| Monoisotopic Molecular Weight | 207.125928791 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 | Leucine and derivatives |
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| Alternative Parents | |
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| Substituents | - Leucine or derivatives
- Alpha-amino acid
- L-alpha-amino acid
- Phenylalkylamine
- Aniline or substituted anilines
- Secondary aliphatic/aromatic amine
- Monocyclic benzene moiety
- Benzenoid
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Secondary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Phenyl-Leucine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9700000000-b3cb6c42a7c12a727817 | Spectrum | | Predicted GC-MS | Phenyl-Leucine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03kc-9620000000-90a01a25671ed4b47644 | Spectrum | | Predicted GC-MS | Phenyl-Leucine, 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, Negative | splash10-0a4i-0490000000-389c6da4ab21384245c9 | 2017-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-3950000000-86514369798467bbde7c | 2017-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9100000000-df60c0426a30a70adab9 | 2017-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-1980000000-0251b136de5a479b238c | 2017-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fr-4920000000-a96cde56846a48daa6cd | 2017-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9100000000-72bf3ae0c39fae78317e | 2017-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-08fr-4970000000-5fec36ef01c9dcabf4aa | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0303-9800000000-25e0aef5744f665636fc | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-60a1a8148e0311f64893 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1390000000-7510a522de6fee2a4bb7 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-9370000000-f6d6aee9778c6b60bab8 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-5738fc1f9f7fee186f29 | 2021-09-24 | 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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