| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:15:11 UTC |
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| Update Date | 2016-11-09 01:22:24 UTC |
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| Accession Number | CHEM041140 |
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| Identification |
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| Common Name | Alanyltryptophan |
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| Class | Small Molecule |
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| Description | Alanyltryptophan is a derivative of tryptophan. Tryptophan is an essential amino acid which is the precursor of serotonin. |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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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| Ala-TRP | HMDB | | Alanyl tryptophan | HMDB | | L-Alanyl-L-tryptophan | HMDB | | L-Alanyltryptophan | HMDB |
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| Chemical Formula | C14H17N3O3 |
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| Average Molecular Mass | 275.303 g/mol |
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| Monoisotopic Mass | 275.127 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-2-yl)propanoic acid |
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| Traditional Name | (2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-2-yl)propanoic acid |
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| SMILES | C[C@H](N)C(=O)N[C@@H](CC1=CC2=C(N1)C=CC=C2)C(O)=O |
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| InChI Identifier | InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)7-10-6-9-4-2-3-5-11(9)16-10/h2-6,8,12,16H,7,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1 |
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| InChI Key | CBUUWFVFZSZOAK-UFBFGSQYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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| Alternative Parents | |
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| Substituents | - Alpha-dipeptide
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-l-alpha-amino acid
- Alpha-amino acid amide
- Indolyl carboxylic acid derivative
- Alanine or derivatives
- Alpha-amino acid or derivatives
- Indole
- Indole or derivatives
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Amine
- Organic oxide
- Primary aliphatic amine
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-0006-9220000000-27810ff95256929f8e9f | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00dl-9201000000-9a6545288cd73aba99b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-3090000000-266fb47c9b0604d2c283 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9320000000-77fef8fefa4cb2ec1484 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-7900000000-ae9b80fdb9db3c396e7a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-1951628148802deb47ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kni-3490000000-825d6f8f80b57608ceb6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05gu-9810000000-3bd30bf4c958b111dbd7 | 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 | HMDB0013209 |
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| FooDB ID | FDB029335 |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 53481655 |
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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 | Not Available |
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