| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-07-17 17:20:37 UTC |
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| Update Date | 2020-03-13 17:34:46 UTC |
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| BMDB ID | BMDB0062224 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Alanyl-Tyrosine |
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| Description | Alanyl-tyrosine, also known as a-y dipeptide or ala-tyr, 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. Alanyl-tyrosine 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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| a-Y dipeptide | HMDB | | Ala-tyr | HMDB, MeSH | | Alanine tyrosine dipeptide | HMDB | | Alanine-tyrosine dipeptide | HMDB | | Alanyltyrosine | HMDB | | AY dipeptide | HMDB | | L-Alanyl-L-tyrosine | HMDB, MeSH | | Sarcophagine | MeSH | | Alanyltyrosine, (N-beta-ala-L-tyr)-isomer | MeSH | | beta-Alanyl-tyrosine | MeSH |
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| Chemical Formula | C12H16N2O4 |
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| Average Molecular Weight | 252.2664 |
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| Monoisotopic Molecular Weight | 252.11100701 |
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| IUPAC Name | 2-[(2-amino-1-hydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid |
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| Traditional Name | 2-[(2-amino-1-hydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18) |
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| InChI Key | ALZVPLKYDKJKQU-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
- Tyrosine or derivatives
- Phenylalanine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alanine or derivatives
- 3-phenylpropanoic-acid
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Secondary carboxylic acid amide
- Amino acid
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxide
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Primary amine
- 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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| 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 | splash10-0006-9420000000-65efbdead16a45ff1520 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-07p0-3911000000-bae5f6f296a14f61b1f4 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zg0-3290000000-f45a40ff3307559f19a5 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9410000000-787eb93d4084e194e291 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9700000000-b8359b0fe1f21bb33a87 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0190000000-65bbd7bd1163fd809304 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kh9-5970000000-3e0d756701f02b2e165c | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00el-9600000000-90eb38acf44828187862 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0920000000-c259a28e4a6ed8be0dcf | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001l-2900000000-ee284021f3234f426a84 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9700000000-51d4d4d7cd344805aa4c | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ufr-5890000000-1c39a4dc57d6d1e8539f | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00p0-8900000000-d7cc74b813b1797c09ce | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05u6-8900000000-4cad708b50bc85e7646b | View in MoNA |
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| General References | - Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. [PubMed:28306241 ]
- 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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