Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:40:22 UTC |
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Update Date | 2021-09-26 22:55:51 UTC |
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HMDB ID | HMDB0246654 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Naphthylaminomethyl-gamma-aminobutyric acid |
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Description | 2-Naphthylaminomethyl-gamma-aminobutyric acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on 2-Naphthylaminomethyl-gamma-aminobutyric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-naphthylaminomethyl-gamma-aminobutyric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Naphthylaminomethyl-gamma-aminobutyric acid 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 | OC(=O)CCCNCNC1=CC2=CC=CC=C2C=C1 InChI=1S/C15H18N2O2/c18-15(19)6-3-9-16-11-17-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,16-17H,3,6,9,11H2,(H,18,19) |
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Synonyms | Value | Source |
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2-Naphthylaminomethyl-g-aminobutyrate | Generator | 2-Naphthylaminomethyl-g-aminobutyric acid | Generator | 2-Naphthylaminomethyl-gamma-aminobutyrate | Generator | 2-Naphthylaminomethyl-γ-aminobutyrate | Generator | 2-Naphthylaminomethyl-γ-aminobutyric acid | Generator |
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Chemical Formula | C15H18N2O2 |
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Average Molecular Weight | 258.321 |
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Monoisotopic Molecular Weight | 258.136827828 |
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IUPAC Name | 4-({[(naphthalen-2-yl)amino]methyl}amino)butanoic acid |
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Traditional Name | 4-{[(naphthalen-2-ylamino)methyl]amino}butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCCNCNC1=CC2=CC=CC=C2C=C1 |
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InChI Identifier | InChI=1S/C15H18N2O2/c18-15(19)6-3-9-16-11-17-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,16-17H,3,6,9,11H2,(H,18,19) |
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InChI Key | LJCZRFFCDLIUBV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. |
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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 | Gamma amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Gamma amino acid or derivatives
- Naphthalene
- Secondary aliphatic/aromatic amine
- Benzenoid
- Amino acid
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 2663.3 | Semi standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 2591.7 | Standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 3280.5 | Standard polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 2484.8 | Semi standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 2601.2 | Standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 3022.8 | Standard polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #3 | C[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 2634.8 | Semi standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #3 | C[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 2712.8 | Standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #3 | C[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C | 3222.7 | Standard polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C)[Si](C)(C)C | 2559.9 | Semi standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C)[Si](C)(C)C | 2736.1 | Standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C)[Si](C)(C)C | 2951.9 | Standard polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 3140.5 | Semi standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 3033.3 | Standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 3360.2 | Standard polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 2958.6 | Semi standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 3032.4 | Standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 3175.6 | Standard polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 3131.5 | Semi standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 3083.0 | Standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C | 3348.9 | Standard polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3289.2 | Semi standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3297.8 | Standard non polar | 33892256 | 2-Naphthylaminomethyl-gamma-aminobutyric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3194.0 | 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 - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-2910000000-6013454911db972beabd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 2-Naphthylaminomethyl-gamma-aminobutyric acid 10V, Positive-QTOF | splash10-0a4i-0390000000-e12e7db52f27884320e3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 20V, Positive-QTOF | splash10-0a4i-2900000000-ea01c8473aa464b52f04 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 40V, Positive-QTOF | splash10-056r-0900000000-60c6f0d95d49c90866a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 10V, Negative-QTOF | splash10-052f-0950000000-c9dd4dc2222152f99aa8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 20V, Negative-QTOF | splash10-0006-2910000000-34a5e67bcc5ab406a2e6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 40V, Negative-QTOF | splash10-0006-0900000000-1952d7d0c679c13e9298 | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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