Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2020-02-04 19:22:46 UTC |
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Update Date | 2022-03-07 03:18:20 UTC |
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HMDB ID | HMDB0240627 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Carboxyethylvaline |
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Description | 1-Carboxyethylvaline belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 1-Carboxyethylvaline was identified as one of forty plasma metabolites that could be used to predict gut microbiome Shannon diversity (PMID: 31477923 ). Shannon diversity is a metric that summarizes both species abundance and evenness, and it has been suggested as a marker for microbiome health. |
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Structure | CC(C)[C@H](N[C@H](C)C(O)=O)C(O)=O InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1 |
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Synonyms | Value | Source |
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(2S)-2-{[(1R)-1-carboxyethyl]amino}-3-methylbutanoate | HMDB | (R)-N-(1-Carboxyethyl)-L-valine | HMDB | N-(1-Carboxyethyl)-L-valine | HMDB | N-[(1R)-1-Carboxyethyl]-L-valine | HMDB | 1-Carboxyethylvaline | HMDB |
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Chemical Formula | C8H15NO4 |
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Average Molecular Weight | 189.211 |
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Monoisotopic Molecular Weight | 189.100107967 |
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IUPAC Name | (2S)-2-{[(1R)-1-carboxyethyl]amino}-3-methylbutanoic acid |
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Traditional Name | (2S)-2-{[(1R)-1-carboxyethyl]amino}-3-methylbutanoic acid |
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CAS Registry Number | 179795-16-5 |
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SMILES | CC(C)[C@H](N[C@H](C)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1 |
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InChI Key | MHWYRGPPKCKIQY-RITPCOANSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Valine and derivatives |
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Alternative Parents | |
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Substituents | - Valine or derivatives
- Alanine or derivatives
- L-alpha-amino acid
- D-alpha-amino acid
- Alpha-amino acid
- Methyl-branched fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Dicarboxylic acid or derivatives
- Amino acid
- Secondary amine
- Secondary aliphatic amine
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 141.816 | 30932474 | DeepCCS | [M-H]- | 139.424 | 30932474 | DeepCCS | [M-2H]- | 173.206 | 30932474 | DeepCCS | [M+Na]+ | 148.049 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-Carboxyethylvaline,1TMS,isomer #1 | CC(C)[C@H](N[C@H](C)C(=O)O[Si](C)(C)C)C(=O)O | 1536.2 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,1TMS,isomer #2 | CC(C)[C@H](N[C@H](C)C(=O)O)C(=O)O[Si](C)(C)C | 1540.3 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,1TMS,isomer #3 | CC(C)[C@@H](C(=O)O)N([C@H](C)C(=O)O)[Si](C)(C)C | 1587.4 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,2TMS,isomer #1 | CC(C)[C@H](N[C@H](C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1589.6 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,2TMS,isomer #2 | CC(C)[C@@H](C(=O)O)N([C@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1619.1 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,2TMS,isomer #3 | CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([C@H](C)C(=O)O)[Si](C)(C)C | 1625.9 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,3TMS,isomer #1 | CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1674.1 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,3TMS,isomer #1 | CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1667.5 | Standard non polar | 33892256 | 1-Carboxyethylvaline,3TMS,isomer #1 | CC(C)[C@@H](C(=O)O[Si](C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C | 1651.3 | Standard polar | 33892256 | 1-Carboxyethylvaline,1TBDMS,isomer #1 | CC(C)[C@H](N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O | 1777.7 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,1TBDMS,isomer #2 | CC(C)[C@H](N[C@H](C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C | 1770.4 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,1TBDMS,isomer #3 | CC(C)[C@@H](C(=O)O)N([C@H](C)C(=O)O)[Si](C)(C)C(C)(C)C | 1838.7 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,2TBDMS,isomer #1 | CC(C)[C@H](N[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2019.4 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,2TBDMS,isomer #2 | CC(C)[C@@H](C(=O)O)N([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2108.0 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,2TBDMS,isomer #3 | CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@H](C)C(=O)O)[Si](C)(C)C(C)(C)C | 2108.8 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,3TBDMS,isomer #1 | CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2333.5 | Semi standard non polar | 33892256 | 1-Carboxyethylvaline,3TBDMS,isomer #1 | CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2264.7 | Standard non polar | 33892256 | 1-Carboxyethylvaline,3TBDMS,isomer #1 | CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([C@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2124.0 | 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 - 1-Carboxyethylvaline 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 10V, Positive-QTOF | splash10-00kf-3900000000-a397a2b35dfb89fd79be | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 20V, Positive-QTOF | splash10-0007-9100000000-fc5e2c15b7239197f903 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 40V, Positive-QTOF | splash10-0006-9000000000-9fc72449d0d1f2db6dd2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 10V, Negative-QTOF | splash10-00kr-2900000000-3b6098f5d8321678d48d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 20V, Negative-QTOF | splash10-014i-6900000000-a0f948a2d8742340399d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Carboxyethylvaline 40V, Negative-QTOF | splash10-007c-9100000000-53e21dfa9bce276961c2 | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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General References | - Wilmanski T, Rappaport N, Earls JC, Magis AT, Manor O, Lovejoy J, Omenn GS, Hood L, Gibbons SM, Price ND: Blood metabolome predicts gut microbiome alpha-diversity in humans. Nat Biotechnol. 2019 Oct;37(10):1217-1228. doi: 10.1038/s41587-019-0233-9. Epub 2019 Sep 2. [PubMed:31477923 ]
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