| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-07-17 17:23:39 UTC |
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| Update Date | 2020-03-13 17:35:06 UTC |
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| BMDB ID | BMDB0062260 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Threoninyl-Aspartate |
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| Description | Threoninyl-aspartate, also known as T-D dipeptide or THR-asp, 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-aspartate 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]butanedioate | Generator | | L-Threoninyl-L-aspartate | HMDB | | T-D Dipeptide | HMDB | | TD Dipeptide | HMDB | | THR-Asp | HMDB | | Threonine aspartate dipeptide | HMDB | | Threonine-aspartate dipeptide | HMDB | | Threoninylaspartate | HMDB | | Threoninyl-aspartic acid | Generator |
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| Chemical Formula | C8H14N2O6 |
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| Average Molecular Weight | 234.2066 |
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| Monoisotopic Molecular Weight | 234.08518619 |
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| IUPAC Name | 2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid |
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| Traditional Name | 2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(O)C(N)C(O)=NC(CC(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16) |
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| InChI Key | IOWJRKAVLALBQB-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
- Aspartic acid or derivatives
- N-acyl-alpha-amino acid
- Acyl-homoserine
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Fatty acid
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid
- Hydrocarbon derivative
- Organic nitrogen compound
- Primary aliphatic amine
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Amine
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-03l4-9610000000-7d3c480b9b22f2f9e8be | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-00as-8829300000-f557c319e8db41ce0e14 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-2890000000-e3b0a37b164ada1713bb | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0600-7920000000-567a159e94510de5f402 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9200000000-683620f363a767de2113 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00sr-2980000000-72e473dc8275a072b98f | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-4910000000-597e20a9bf10575af064 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9300000000-e37d5fe149d7d0745e09 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-7490000000-be66a6b28f76c0674f9b | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0q29-9700000000-72d62f82833425bc8563 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06ri-9100000000-4dcd40825ffaccfa62f4 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-1900000000-a85ddfa935fa703f54c8 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-6900000000-63c015ba063234877561 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-e9f95a08ce1efa81428c | View in MoNA |
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