Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:31:38 UTC |
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Update Date | 2016-11-09 01:19:14 UTC |
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Accession Number | CHEM031266 |
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Identification |
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Common Name | N-(1-Deoxy-1-fructosyl)leucine |
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Class | Small Molecule |
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Description | N-(1-Deoxy-1-fructosyl)leucine is classified as a Natural Food Constituent (code WA) in the DFC. |
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Contaminant Sources | |
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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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1-[(1-Carboxy-3-methylbutyl)amino]-1-deoxyfructose, 9ci | HMDB | (2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)pentanoate | Generator |
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Chemical Formula | C12H23NO7 |
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Average Molecular Mass | 293.314 g/mol |
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Monoisotopic Mass | 293.147 g/mol |
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CAS Registry Number | 34393-18-5 |
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IUPAC Name | (2S)-4-methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)pentanoic acid |
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Traditional Name | (2S)-4-methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)pentanoic acid |
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SMILES | CC(C)C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C12H23NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)/t7-,8+,9+,10-,12?/m0/s1 |
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InChI Key | KGTRBDVOUPALMB-PPNLDZOPSA-N |
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Chemical Taxonomy |
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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
- C-glycosyl compound
- Glycosyl compound
- Alpha-amino acid
- Pentose monosaccharide
- L-alpha-amino acid
- Branched fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Heterocyclic fatty acid
- Fatty acid
- Monosaccharide
- Fatty acyl
- Tetrahydrofuran
- Secondary alcohol
- Amino acid
- Hemiacetal
- Carboxylic acid
- Secondary aliphatic amine
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Secondary amine
- Polyol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Amine
- Organic oxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-0f96-9450000000-9165ae4f1009cad9182a | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive | splash10-000i-9211047000-608a7bd9a3e74d97323d | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 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 | splash10-0006-3690000000-d345a2f3bcd081e13cb6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000y-6690000000-6b8d8234100a5a70f930 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-9200000000-0a7243b4fddff3938db2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-3390000000-2b5dbd9a867582084c1d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000y-3490000000-e37dbf3f91f8338cb98b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-11c260483b0a3deb117b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0490000000-0b59c35c74da5ec18e76 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053u-4980000000-476d17e027a7dca7c583 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054o-9400000000-9ce46fffbaae0ba66fdc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-0090000000-db205a074cda24a8a014 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-3890000000-ef7c1d8d613c2c567d16 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-9300000000-c3a76d913e85d279f30c | 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 | HMDB0037840 |
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FooDB ID | FDB016991 |
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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 | 35014478 |
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ChEBI ID | 136629 |
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PubChem Compound ID | 131752244 |
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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 | |
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