Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 22:34:37 UTC |
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Update Date | 2021-09-26 23:17:28 UTC |
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HMDB ID | HMDB0259742 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Val-Met |
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Description | 2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoic acid 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 2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Val-met is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Val-Met is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CSCCC(NC(=O)C(N)C(C)C)C(O)=O InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoate | Generator | 2-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulphanyl)butanoate | Generator | 2-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulphanyl)butanoic acid | Generator | L-Valyl-L-methionine | HMDB | V-m Dipeptide | HMDB | Val-met | HMDB | Valine methionine dipeptide | HMDB | Valine-methionine dipeptide | HMDB | Valylmethionine | HMDB | VM Dipeptide | HMDB |
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Chemical Formula | C10H20N2O3S |
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Average Molecular Weight | 248.342 |
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Monoisotopic Molecular Weight | 248.119463206 |
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IUPAC Name | 2-(2-amino-3-methylbutanamido)-4-(methylsulfanyl)butanoic acid |
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Traditional Name | 2-(2-amino-3-methylbutanamido)-4-(methylsulfanyl)butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CSCCC(NC(=O)C(N)C(C)C)C(O)=O |
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InChI Identifier | InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15) |
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InChI Key | YSGSDAIMSCVPHG-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
- Methionine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Valine or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Thia fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Fatty amide
- N-acyl-amine
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Amino acid
- Carboxamide group
- Carboxylic acid
- Dialkylthioether
- Monocarboxylic acid or derivatives
- Sulfenyl compound
- Thioether
- Amine
- Organic oxygen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Val-Met,2TMS,isomer #1 | CSCCC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C | 2099.0 | Semi standard non polar | 33892256 | Val-Met,2TMS,isomer #1 | CSCCC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C | 2031.0 | Standard non polar | 33892256 | Val-Met,2TMS,isomer #1 | CSCCC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C | 2622.4 | Standard polar | 33892256 | Val-Met,2TMS,isomer #2 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C | 2018.7 | Semi standard non polar | 33892256 | Val-Met,2TMS,isomer #2 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C | 2057.7 | Standard non polar | 33892256 | Val-Met,2TMS,isomer #2 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C | 3118.8 | Standard polar | 33892256 | Val-Met,2TMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C | 2092.7 | Semi standard non polar | 33892256 | Val-Met,2TMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C | 2057.9 | Standard non polar | 33892256 | Val-Met,2TMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C | 2689.2 | Standard polar | 33892256 | Val-Met,2TMS,isomer #4 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2238.2 | Semi standard non polar | 33892256 | Val-Met,2TMS,isomer #4 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2113.1 | Standard non polar | 33892256 | Val-Met,2TMS,isomer #4 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O | 2847.5 | Standard polar | 33892256 | Val-Met,3TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C | 2086.9 | Semi standard non polar | 33892256 | Val-Met,3TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C | 2110.2 | Standard non polar | 33892256 | Val-Met,3TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C | 2383.1 | Standard polar | 33892256 | Val-Met,3TMS,isomer #2 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2230.0 | Semi standard non polar | 33892256 | Val-Met,3TMS,isomer #2 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2173.5 | Standard non polar | 33892256 | Val-Met,3TMS,isomer #2 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2445.3 | Standard polar | 33892256 | Val-Met,3TMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2251.4 | Semi standard non polar | 33892256 | Val-Met,3TMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2204.6 | Standard non polar | 33892256 | Val-Met,3TMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2563.7 | Standard polar | 33892256 | Val-Met,4TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2261.1 | Semi standard non polar | 33892256 | Val-Met,4TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2266.6 | Standard non polar | 33892256 | Val-Met,4TMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2259.4 | Standard polar | 33892256 | Val-Met,2TBDMS,isomer #1 | CSCCC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2545.0 | Semi standard non polar | 33892256 | Val-Met,2TBDMS,isomer #1 | CSCCC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2446.7 | Standard non polar | 33892256 | Val-Met,2TBDMS,isomer #1 | CSCCC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2758.3 | Standard polar | 33892256 | Val-Met,2TBDMS,isomer #2 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C | 2476.2 | Semi standard non polar | 33892256 | Val-Met,2TBDMS,isomer #2 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C | 2479.5 | Standard non polar | 33892256 | Val-Met,2TBDMS,isomer #2 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C | 3170.7 | Standard polar | 33892256 | Val-Met,2TBDMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C | 2546.0 | Semi standard non polar | 33892256 | Val-Met,2TBDMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C | 2453.8 | Standard non polar | 33892256 | Val-Met,2TBDMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C | 2817.7 | Standard polar | 33892256 | Val-Met,2TBDMS,isomer #4 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2692.4 | Semi standard non polar | 33892256 | Val-Met,2TBDMS,isomer #4 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2505.8 | Standard non polar | 33892256 | Val-Met,2TBDMS,isomer #4 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O | 2910.4 | Standard polar | 33892256 | Val-Met,3TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C | 2751.6 | Semi standard non polar | 33892256 | Val-Met,3TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C | 2682.5 | Standard non polar | 33892256 | Val-Met,3TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C | 2719.2 | Standard polar | 33892256 | Val-Met,3TBDMS,isomer #2 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2912.8 | Semi standard non polar | 33892256 | Val-Met,3TBDMS,isomer #2 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2728.5 | Standard non polar | 33892256 | Val-Met,3TBDMS,isomer #2 | CSCCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2714.5 | Standard polar | 33892256 | Val-Met,3TBDMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2915.9 | Semi standard non polar | 33892256 | Val-Met,3TBDMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2735.4 | Standard non polar | 33892256 | Val-Met,3TBDMS,isomer #3 | CSCCC(C(=O)O)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2804.8 | Standard polar | 33892256 | Val-Met,4TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3139.8 | Semi standard non polar | 33892256 | Val-Met,4TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2972.4 | Standard non polar | 33892256 | Val-Met,4TBDMS,isomer #1 | CSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2693.8 | Standard polar | 33892256 |
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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 - Val-Met GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9310000000-0656ca4a805fc5e29053 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-Met GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9110000000-3c533dc4ea3c126c5434 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-Met GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-Met GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-Met GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-Met GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-Met GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Val-Met GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Val-Met 10V, Positive-QTOF | splash10-0ul1-5290000000-aadba19135e02e80180f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Val-Met 20V, Positive-QTOF | splash10-0kmi-9410000000-99b36478d36067065a73 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Val-Met 40V, Positive-QTOF | splash10-0a4i-9000000000-04d477ba5b92658158f0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Val-Met 10V, Negative-QTOF | splash10-0002-5190000000-97323141b79f896112c2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Val-Met 20V, Negative-QTOF | splash10-0002-9210000000-0a8a70db1c9976e0a0b0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Val-Met 40V, Negative-QTOF | splash10-0002-9100000000-59b4854acab60f5c3f55 | 2017-09-01 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum |
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