Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2008-08-14 18:37:03 UTC |
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Update Date | 2023-02-21 17:17:22 UTC |
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HMDB ID | HMDB0006899 |
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Secondary Accession Numbers | - HMDB0028687
- HMDB06899
- HMDB28687
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Metabolite Identification |
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Common Name | Alanylglycine |
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Description | Alanylglycine is a dipeptide composed of alanine and glycine that is found in human urine. It is a breakdown product from endogenous and exogenous proteins. This peptide is generated by dipeptidyl-dipeptidase (or tetrapeptide dipeptidase) which leads to the release of dipeptides from a tetrapeptide (more specifically: Ala-GlyAla-Gly). The enzyme acts more slowly on Ala-AlaAla-Ala and Gly-GlyGly-Gly. |
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Structure | InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1 |
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Synonyms | Value | Source |
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AG | ChEBI | L-Ala-gly | ChEBI | N-L-Alanylglycine | ChEBI | (S)-Alanylglycine | HMDB | a-g Dipeptide | HMDB | AG dipeptide | HMDB | Ala-gly | HMDB | Alanine glycine dipeptide | HMDB | Alanine-glycine dipeptide | HMDB | Alanyl-glycine | HMDB | L-Alanylglycine | HMDB | L-alpha-Alanylglycine | HMDB | L-Α-alanylglycine | HMDB | N-Alanylglycine | HMDB | NSC 89597 | HMDB | Alanylglycine | ChEBI |
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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-[(2S)-2-aminopropanamido]acetic acid |
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Traditional Name | [(2S)-2-aminopropanamido]acetic acid |
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CAS Registry Number | 687-69-4 |
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SMILES | C[C@H](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-/m0/s1 |
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InChI Key | CXISPYVYMQWFLE-VKHMYHEASA-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 | Solid |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 131.016 | 30932474 | DeepCCS | [M-H]- | 127.189 | 30932474 | DeepCCS | [M-2H]- | 164.528 | 30932474 | DeepCCS | [M+Na]+ | 140.068 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Alanylglycine,1TMS,isomer #1 | C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C | 1529.5 | Semi standard non polar | 33892256 | Alanylglycine,1TMS,isomer #2 | C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O | 1550.6 | Semi standard non polar | 33892256 | Alanylglycine,1TMS,isomer #3 | C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C | 1542.8 | Semi standard non polar | 33892256 | Alanylglycine,2TMS,isomer #1 | C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C | 1637.5 | Semi standard non polar | 33892256 | Alanylglycine,2TMS,isomer #1 | C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C | 1603.5 | Standard non polar | 33892256 | Alanylglycine,2TMS,isomer #1 | C[C@H](N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C | 2146.3 | Standard polar | 33892256 | Alanylglycine,2TMS,isomer #2 | C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1546.7 | Semi standard non polar | 33892256 | Alanylglycine,2TMS,isomer #2 | C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1667.2 | Standard non polar | 33892256 | Alanylglycine,2TMS,isomer #2 | C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2310.6 | Standard polar | 33892256 | Alanylglycine,2TMS,isomer #3 | C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1722.1 | Semi standard non polar | 33892256 | Alanylglycine,2TMS,isomer #3 | C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 1633.5 | Standard non polar | 33892256 | Alanylglycine,2TMS,isomer #3 | C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2377.8 | Standard polar | 33892256 | Alanylglycine,2TMS,isomer #4 | C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C | 1627.7 | Semi standard non polar | 33892256 | Alanylglycine,2TMS,isomer #4 | C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C | 1653.8 | Standard non polar | 33892256 | Alanylglycine,2TMS,isomer #4 | C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C | 2025.2 | Standard polar | 33892256 | Alanylglycine,3TMS,isomer #1 | C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1771.8 | Semi standard non polar | 33892256 | Alanylglycine,3TMS,isomer #1 | C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1709.6 | Standard non polar | 33892256 | Alanylglycine,3TMS,isomer #1 | C[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1972.1 | Standard polar | 33892256 | Alanylglycine,3TMS,isomer #2 | C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1639.1 | Semi standard non polar | 33892256 | Alanylglycine,3TMS,isomer #2 | C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1692.5 | Standard non polar | 33892256 | Alanylglycine,3TMS,isomer #2 | C[C@H](N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 1833.8 | Standard polar | 33892256 | Alanylglycine,3TMS,isomer #3 | C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1744.2 | Semi standard non polar | 33892256 | Alanylglycine,3TMS,isomer #3 | C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1763.4 | Standard non polar | 33892256 | Alanylglycine,3TMS,isomer #3 | C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1945.2 | Standard polar | 33892256 | Alanylglycine,4TMS,isomer #1 | C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1785.7 | Semi standard non polar | 33892256 | Alanylglycine,4TMS,isomer #1 | C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1805.2 | Standard non polar | 33892256 | Alanylglycine,4TMS,isomer #1 | C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1771.9 | Standard polar | 33892256 | Alanylglycine,1TBDMS,isomer #1 | C[C@H](N)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 1773.6 | Semi standard non polar | 33892256 | Alanylglycine,1TBDMS,isomer #2 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O | 1836.3 | Semi standard non polar | 33892256 | Alanylglycine,1TBDMS,isomer #3 | C[C@H](N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 1776.7 | Semi standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #1 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 2101.1 | Semi standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #1 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 2007.1 | Standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #1 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 2238.2 | Standard polar | 33892256 | Alanylglycine,2TBDMS,isomer #2 | C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1996.9 | Semi standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #2 | C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2045.3 | Standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #2 | C[C@H](N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2379.7 | Standard polar | 33892256 | Alanylglycine,2TBDMS,isomer #3 | C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2222.9 | Semi standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #3 | C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2056.5 | Standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #3 | C[C@@H](C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2330.9 | Standard polar | 33892256 | Alanylglycine,2TBDMS,isomer #4 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 2116.1 | Semi standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #4 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 2042.1 | Standard non polar | 33892256 | Alanylglycine,2TBDMS,isomer #4 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 2195.4 | Standard polar | 33892256 | Alanylglycine,3TBDMS,isomer #1 | 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 | 2456.3 | Semi standard non polar | 33892256 | Alanylglycine,3TBDMS,isomer #1 | 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 | 2324.1 | Standard non polar | 33892256 | Alanylglycine,3TBDMS,isomer #1 | 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 | 2252.0 | Standard polar | 33892256 | Alanylglycine,3TBDMS,isomer #2 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2329.8 | Semi standard non polar | 33892256 | Alanylglycine,3TBDMS,isomer #2 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2291.9 | Standard non polar | 33892256 | Alanylglycine,3TBDMS,isomer #2 | C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2210.1 | Standard polar | 33892256 | Alanylglycine,3TBDMS,isomer #3 | C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2427.5 | Semi standard non polar | 33892256 | Alanylglycine,3TBDMS,isomer #3 | C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2358.6 | Standard non polar | 33892256 | Alanylglycine,3TBDMS,isomer #3 | C[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2251.5 | Standard polar | 33892256 | Alanylglycine,4TBDMS,isomer #1 | C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2652.1 | Semi standard non polar | 33892256 | Alanylglycine,4TBDMS,isomer #1 | C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2569.8 | Standard non polar | 33892256 | Alanylglycine,4TBDMS,isomer #1 | C[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2245.8 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Alanylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Alanylglycine 20V, Negative-QTOF | splash10-0006-9100000000-8343067fcc93b4afc46f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Alanylglycine 10V, Negative-QTOF | splash10-004i-1900000000-a5da8fcb5480e0407882 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Alanylglycine 40V, Negative-QTOF | splash10-0006-9000000000-6e0fdc788581365cbe14 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 10V, Positive-QTOF | splash10-0002-5900000000-8fa075fdba9c7139d887 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 20V, Positive-QTOF | splash10-0006-9000000000-4d30c875ef57916f7e13 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 40V, Positive-QTOF | splash10-0a6r-9000000000-3d835db294387984e9c1 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 10V, Negative-QTOF | splash10-0002-0900000000-b5286fb050c724bc01d6 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 20V, Negative-QTOF | splash10-00dj-7900000000-192cacfc6784977ccfce | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 40V, Negative-QTOF | splash10-05fr-9000000000-353a9bff034602637249 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 10V, Negative-QTOF | splash10-0002-1900000000-06866d5fb3f5c555e434 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 20V, Negative-QTOF | splash10-00ea-9200000000-9508ac1b9640a01db0f5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 40V, Negative-QTOF | splash10-0006-9000000000-04a76c9817b851d36b30 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 10V, Positive-QTOF | splash10-0006-9200000000-994e59a572fb27c41e6c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 20V, Positive-QTOF | splash10-0006-9000000000-55d7984758463afbd1d6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Alanylglycine 40V, Positive-QTOF | splash10-0006-9000000000-05dd55ad680f6b7dc7e3 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Colorectal cancer | | details |
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Associated Disorders and Diseases |
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Disease References | Colorectal cancer |
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- Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
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Associated OMIM IDs | |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 5365657 |
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KEGG Compound ID | Not Available |
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BioCyc ID | ALA-GLY |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 6998028 |
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PDB ID | Not Available |
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ChEBI ID | 73757 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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