Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 12:19:30 UTC |
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Update Date | 2021-09-24 12:19:30 UTC |
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HMDB ID | HMDB0304774 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Alanyl-Aspartic acid |
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Description | Alanylaspartic acid, also known as alanylaspartate or ala-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. Based on a literature review very few articles have been published on Alanylaspartic acid. |
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Structure | CC(N)C(O)=NC(CC(O)=O)C(O)=O InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14) |
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Synonyms | Value | Source |
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Alanylaspartate | Generator | Ala-asp | MeSH | a-D Dipeptide | HMDB | AD dipeptide | HMDB | Alanine aspartate dipeptide | HMDB | Alanine-aspartate dipeptide | HMDB | L-Alanyl-L-aspartate | HMDB | Alanylaspartic acid | MeSH, HMDB | Alanyl-aspartate | Generator |
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Chemical Formula | C7H12N2O5 |
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Average Molecular Weight | 204.1806 |
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Monoisotopic Molecular Weight | 204.074621504 |
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IUPAC Name | 2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid |
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Traditional Name | 2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(N)C(O)=NC(CC(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14) |
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InChI Key | XAEWTDMGFGHWFK-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
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alanine or derivatives
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Fatty acid
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Carboxylic acid
- Organonitrogen compound
- Organic oxygen compound
- Organic oxide
- Primary aliphatic amine
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Primary amine
- Amine
- Hydrocarbon derivative
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Alanyl-Aspartic acid,4TMS,isomer #1 | CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1951.1 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #1 | CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1978.6 | Standard non polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #1 | CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2268.5 | Standard polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #2 | CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2138.8 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #2 | CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2085.5 | Standard non polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #2 | CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2521.5 | Standard polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #3 | CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2152.7 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #3 | CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2062.7 | Standard non polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #3 | CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2396.2 | Standard polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #4 | CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2191.5 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #4 | CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2077.3 | Standard non polar | 33892256 | Alanyl-Aspartic acid,4TMS,isomer #4 | CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2538.2 | Standard polar | 33892256 | Alanyl-Aspartic acid,5TMS,isomer #1 | CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2152.2 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,5TMS,isomer #1 | CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2094.9 | Standard non polar | 33892256 | Alanyl-Aspartic acid,5TMS,isomer #1 | CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2190.8 | Standard polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #1 | CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2741.4 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #1 | CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2652.7 | Standard non polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #1 | CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2698.0 | Standard polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #2 | CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2963.0 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #2 | CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2741.9 | Standard non polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #2 | CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2817.9 | Standard polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #3 | CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2962.8 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #3 | CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2739.1 | Standard non polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #3 | CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2715.9 | Standard polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #4 | CC(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2951.6 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #4 | CC(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2819.6 | Standard non polar | 33892256 | Alanyl-Aspartic acid,4TBDMS,isomer #4 | CC(C(O)=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2879.0 | Standard polar | 33892256 | Alanyl-Aspartic acid,5TBDMS,isomer #1 | CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3183.3 | Semi standard non polar | 33892256 | Alanyl-Aspartic acid,5TBDMS,isomer #1 | CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2932.8 | Standard non polar | 33892256 | Alanyl-Aspartic acid,5TBDMS,isomer #1 | CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2685.0 | Standard polar | 33892256 |
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