| Record Information |
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| Version | 2.0 |
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| Created at | 2022-05-12 15:21:12 UTC |
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| Updated at | 2022-05-12 15:21:13 UTC |
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| NP-MRD ID | NP0136698 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tyrosyl-Tryptophan |
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| Description | Tyrosyl-Tryptophan, also known as y-W dipeptide or tyr-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. Tyrosyl-Tryptophan is a very strong basic compound (based on its pKa). Tyrosyl-Tryptophan is a dipeptide composed of tyrosine and tryptophan. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. It is an incomplete breakdown product of protein digestion or protein catabolism. |
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| Structure | NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27) |
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| Synonyms | | Value | Source |
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| L-Tyrosyl-L-tryptophan | HMDB | | Tyr-TRP | HMDB | | Tyrosine tryptophan dipeptide | HMDB | | Tyrosine-tryptophan dipeptide | HMDB | | Tyrosyltryptophan | HMDB | | Y-W dipeptide | HMDB | | YW dipeptide | HMDB | | 2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(1H-indol-3-yl)propanoate | Generator |
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| Chemical Formula | C20H21N3O4 |
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| Average Mass | 367.3984 Da |
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| Monoisotopic Mass | 367.15321 Da |
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| IUPAC Name | 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid |
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| Traditional Name | 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O |
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| InChI Identifier | InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27) |
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| InChI Key | BMPPMAOOKQJYIP-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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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
- Tyrosine or derivatives
- Phenylalanine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- Indolyl carboxylic acid derivative
- 3-alkylindole
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- Indole or derivatives
- Indole
- Aralkylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Substituted pyrrole
- Fatty acyl
- Benzenoid
- Fatty amide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Pyrrole
- Amino acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Amino acid
- Carboxylic acid
- Organoheterocyclic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Primary amine
- Organonitrogen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Primary aliphatic 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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| 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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