Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 21:01:09 UTC |
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Update Date | 2021-09-23 21:01:09 UTC |
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HMDB ID | HMDB0302832 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | D-Alanyl glycine |
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Description | D-alanyl glycine, also known as ag, is a member of the class of compounds known as dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. D-alanyl glycine is slightly soluble (in water) and a weakly acidic compound (based on its pKa). D-alanyl glycine can be found in rice, which makes D-alanyl glycine a potential biomarker for the consumption of this food product. |
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Structure | [H][C@](C)(N)C(O)=NCC(O)=O InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1 |
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Synonyms | |
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Chemical Formula | C5H10N2O3 |
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Average Molecular Weight | 146.146 |
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Monoisotopic Molecular Weight | 146.06914219 |
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IUPAC Name | 2-{[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid |
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Traditional Name | {[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](C)(N)C(O)=NCC(O)=O |
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InChI Identifier | InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1 |
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InChI Key | CXISPYVYMQWFLE-GSVOUGTGSA-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
- Alanine or derivatives
- Alpha-amino acid or derivatives
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Carboxylic acid salt
- Secondary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Organic zwitterion
- Primary aliphatic amine
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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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D-Alanyl glycine,3TMS,isomer #1 | C[C@@H](N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1633.6 | Semi standard non polar | 33892256 | D-Alanyl glycine,3TMS,isomer #1 | C[C@@H](N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1649.1 | Standard non polar | 33892256 | D-Alanyl glycine,3TMS,isomer #1 | C[C@@H](N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1922.2 | Standard polar | 33892256 | D-Alanyl glycine,3TMS,isomer #2 | C[C@H](C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1780.1 | Semi standard non polar | 33892256 | D-Alanyl glycine,3TMS,isomer #2 | C[C@H](C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1692.8 | Standard non polar | 33892256 | D-Alanyl glycine,3TMS,isomer #2 | C[C@H](C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2100.3 | Standard polar | 33892256 | D-Alanyl glycine,3TMS,isomer #3 | C[C@H](C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1769.3 | Semi standard non polar | 33892256 | D-Alanyl glycine,3TMS,isomer #3 | C[C@H](C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1681.8 | Standard non polar | 33892256 | D-Alanyl glycine,3TMS,isomer #3 | C[C@H](C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2137.4 | Standard polar | 33892256 | D-Alanyl glycine,4TMS,isomer #1 | C[C@H](C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1829.3 | Semi standard non polar | 33892256 | D-Alanyl glycine,4TMS,isomer #1 | C[C@H](C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1750.9 | Standard non polar | 33892256 | D-Alanyl glycine,4TMS,isomer #1 | C[C@H](C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1813.0 | Standard polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #1 | C[C@@H](N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2204.5 | Semi standard non polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #1 | C[C@@H](N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2163.8 | Standard non polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #1 | C[C@@H](N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2233.8 | Standard polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #2 | C[C@H](C(=NCC(=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 | 2377.8 | Semi standard non polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #2 | C[C@H](C(=NCC(=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 | 2233.4 | Standard non polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #2 | C[C@H](C(=NCC(=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 | 2330.4 | Standard polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #3 | C[C@H](C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2361.0 | Semi standard non polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #3 | C[C@H](C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2289.4 | Standard non polar | 33892256 | D-Alanyl glycine,3TBDMS,isomer #3 | C[C@H](C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2391.7 | Standard polar | 33892256 | D-Alanyl glycine,4TBDMS,isomer #1 | C[C@H](C(=NCC(=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 | 2615.6 | Semi standard non polar | 33892256 | D-Alanyl glycine,4TBDMS,isomer #1 | C[C@H](C(=NCC(=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 | 2453.4 | Standard non polar | 33892256 | D-Alanyl glycine,4TBDMS,isomer #1 | C[C@H](C(=NCC(=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 | 2243.0 | Standard polar | 33892256 |
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