Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2019-10-11 15:43:24 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240535 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Iberin-N-acetyl-cysteine |
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Description | Iberin-N-acetyl-cysteine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Iberin-N-acetyl-cysteine. |
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Structure | CC(O)=NC(CSC(S)=NCCCS(C)=O)C(O)=O InChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15) |
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Synonyms | Value | Source |
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2-[(1-Hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoate | HMDB | 2-[(1-Hydroxyethylidene)amino]-3-{[(3-methanesulphinylpropyl)thio(carbonoimidyl)]sulphanyl}propanoate | HMDB | 2-[(1-Hydroxyethylidene)amino]-3-{[(3-methanesulphinylpropyl)thio(carbonoimidyl)]sulphanyl}propanoic acid | HMDB |
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Chemical Formula | C10H18N2O4S3 |
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Average Molecular Weight | 326.44 |
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Monoisotopic Molecular Weight | 326.04287059 |
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IUPAC Name | 2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid |
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Traditional Name | 2-[(1-hydroxyethylidene)amino]-3-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(O)=NC(CSC(S)=NCCCS(C)=O)C(O)=O |
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InChI Identifier | InChI=1S/C10H18N2O4S3/c1-7(13)12-8(9(14)15)6-18-10(17)11-4-3-5-19(2)16/h8H,3-6H2,1-2H3,(H,11,17)(H,12,13)(H,14,15) |
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InChI Key | RBVJIAJZFANPKT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen 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 | N-acyl-alpha amino acids |
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Alternative Parents | |
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Substituents | - N-acyl-alpha-amino acid
- Cysteine or derivatives
- Fatty acid
- Acetamide
- Dithiocarbamic acid ester
- Sulfoxide
- Secondary carboxylic acid amide
- Carboxamide group
- Sulfenyl compound
- Sulfinyl compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carbonyl group
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- 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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Iberin-N-acetyl-cysteine,1TMS,isomer #1 | CC(=NC(CSC(S)=NCCCS(C)=O)C(=O)O)O[Si](C)(C)C | 2663.9 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,1TMS,isomer #2 | CC(O)=NC(CSC(S)=NCCCS(C)=O)C(=O)O[Si](C)(C)C | 2641.5 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,1TMS,isomer #3 | CC(O)=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C)C(=O)O | 2718.8 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,2TMS,isomer #1 | CC(=NC(CSC(S)=NCCCS(C)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2699.6 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,2TMS,isomer #2 | CC(=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C)C(=O)O)O[Si](C)(C)C | 2740.3 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,2TMS,isomer #3 | CC(O)=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2698.4 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,3TMS,isomer #1 | CC(=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2758.3 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,3TMS,isomer #1 | CC(=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3118.9 | Standard non polar | 33892256 | Iberin-N-acetyl-cysteine,3TMS,isomer #1 | CC(=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3477.3 | Standard polar | 33892256 | Iberin-N-acetyl-cysteine,1TBDMS,isomer #1 | CC(=NC(CSC(S)=NCCCS(C)=O)C(=O)O)O[Si](C)(C)C(C)(C)C | 2882.5 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,1TBDMS,isomer #2 | CC(O)=NC(CSC(S)=NCCCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C | 2836.8 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,1TBDMS,isomer #3 | CC(O)=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O | 2917.9 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,2TBDMS,isomer #1 | CC(=NC(CSC(S)=NCCCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3090.6 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,2TBDMS,isomer #2 | CC(=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C | 3178.1 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,2TBDMS,isomer #3 | CC(O)=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3142.1 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,3TBDMS,isomer #1 | CC(=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3364.0 | Semi standard non polar | 33892256 | Iberin-N-acetyl-cysteine,3TBDMS,isomer #1 | CC(=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3770.5 | Standard non polar | 33892256 | Iberin-N-acetyl-cysteine,3TBDMS,isomer #1 | CC(=NC(CSC(=NCCCS(C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3553.0 | 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 - Iberin-N-acetyl-cysteine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Iberin-N-acetyl-cysteine 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 - Iberin-N-acetyl-cysteine 10V, Negative-QTOF | splash10-004i-1495000000-bb47eafda190fc396f3a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iberin-N-acetyl-cysteine 20V, Negative-QTOF | splash10-057l-9800000000-d062bacf32937d497d64 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iberin-N-acetyl-cysteine 40V, Negative-QTOF | splash10-052f-9300000000-f6ddacba30d449b27239 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iberin-N-acetyl-cysteine 10V, Positive-QTOF | splash10-004i-0329000000-0ddff18f38b6284c145e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iberin-N-acetyl-cysteine 20V, Positive-QTOF | splash10-03di-0920000000-45e47b35f6c4bee3aa16 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Iberin-N-acetyl-cysteine 40V, Positive-QTOF | splash10-075i-8920000000-345c27c14444984f9832 | 2021-09-25 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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