| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-07-17 17:23:44 UTC |
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| Update Date | 2020-03-13 17:35:06 UTC |
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| BMDB ID | BMDB0062261 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Threoninyl-Tryptophan |
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| Description | Threoninyl-tryptophan, also known as T-W dipeptide or THR-TRP, 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. Threoninyl-tryptophan is possibly soluble (in water) and a very strong basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2-[(2-Amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoate | Generator | | L-Threoninyl-L-tryptophan | HMDB | | T-W Dipeptide | HMDB | | THR-TRP | HMDB | | Threonine tryptophan dipeptide | HMDB | | Threonine-tryptophan dipeptide | HMDB | | Threoninyltryptophan | HMDB | | TW Dipeptide | HMDB |
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| Chemical Formula | C15H19N3O4 |
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| Average Molecular Weight | 305.3291 |
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| Monoisotopic Molecular Weight | 305.137556111 |
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| IUPAC Name | 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid |
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| Traditional Name | 2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(O)C(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O |
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| InChI Identifier | InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22) |
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| InChI Key | KAFKKRJQHOECGW-UHFFFAOYSA-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
- Alpha-amino acid amide
- Indolyl carboxylic acid derivative
- Alpha-amino acid or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- Fatty amide
- N-acyl-amine
- Substituted pyrrole
- Benzenoid
- Fatty acyl
- Pyrrole
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Secondary alcohol
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Primary amine
- Primary aliphatic amine
- Organic oxide
- Organopnictogen compound
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organonitrogen compound
- Amine
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9330000000-e33ab2a74fefc0a0ac30 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00ec-9460600000-a4ed20eaeaf4f316a475 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-1191000000-1028d05f8115d74851d0 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-5790000000-643d41b33f4ce13285be | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-7900000000-b8865a0eb8c2bf979483 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2196000000-bc394a4bcad31482edce | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-6591000000-755c0f742a8d43120378 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9310000000-17e8ea7d4f472cccb7bd | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0950000000-a12380a531a5a5091fd0 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-2920000000-4c9606f43aa2eaa9f9ba | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5900000000-7e916a88978fa249c487 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0495000000-358d51273e18442e0bb5 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-5890000000-5f2e5ae31248cb4b51b9 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-069u-1900000000-2900c830605b5d5a2bdc | View in MoNA |
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| General References | - Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]
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