Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:41:47 UTC |
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Update Date | 2022-03-07 02:56:51 UTC |
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HMDB ID | HMDB0041052 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ajocysteine |
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Description | Ajocysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Ajocysteine has been detected, but not quantified in, several different foods, such as garden onion (var.), green onion, onion-family vegetables, garlics (Allium sativum), and welsh onions (Allium fistulosum). This could make ajocysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ajocysteine. |
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Structure | NC(CSS\C=C\CS(=O)CC=C)C(O)=O InChI=1S/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/b4-3+ |
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Synonyms | Value | Source |
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2-amino-4,5,9-Trithia-6,11-dodecadienoic acid 9-oxide | HMDB | 2-Amino-3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}propanoate | Generator | 2-Amino-3-{[(1E)-3-(prop-2-ene-1-sulphinyl)prop-1-en-1-yl]disulphanyl}propanoate | Generator | 2-Amino-3-{[(1E)-3-(prop-2-ene-1-sulphinyl)prop-1-en-1-yl]disulphanyl}propanoic acid | Generator |
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Chemical Formula | C9H15NO3S3 |
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Average Molecular Weight | 281.415 |
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Monoisotopic Molecular Weight | 281.021405421 |
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IUPAC Name | 2-amino-3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}propanoic acid |
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Traditional Name | 2-amino-3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(CSS\C=C\CS(=O)CC=C)C(O)=O |
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InChI Identifier | InChI=1S/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/b4-3+ |
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InChI Key | URBPKPSYQPHFAT-ONEGZZNKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 | Cysteine and derivatives |
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Alternative Parents | |
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Substituents | - Cysteine or derivatives
- Alpha-amino acid
- Organic disulfide
- Allyl sulfur compound
- Amino acid
- Sulfoxide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Sulfenyl compound
- Sulfinyl compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen 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 | |
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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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Ajocysteine,1TMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(N)C(=O)O[Si](C)(C)C | 2350.6 | Semi standard non polar | 33892256 | Ajocysteine,1TMS,isomer #2 | C=CCS(=O)C/C=C/SSCC(N[Si](C)(C)C)C(=O)O | 2382.0 | Semi standard non polar | 33892256 | Ajocysteine,2TMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2418.9 | Semi standard non polar | 33892256 | Ajocysteine,2TMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2709.2 | Standard non polar | 33892256 | Ajocysteine,2TMS,isomer #2 | C=CCS(=O)C/C=C/SSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2498.3 | Semi standard non polar | 33892256 | Ajocysteine,2TMS,isomer #2 | C=CCS(=O)C/C=C/SSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2738.3 | Standard non polar | 33892256 | Ajocysteine,3TMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2535.9 | Semi standard non polar | 33892256 | Ajocysteine,3TMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2885.9 | Standard non polar | 33892256 | Ajocysteine,1TBDMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(N)C(=O)O[Si](C)(C)C(C)(C)C | 2602.7 | Semi standard non polar | 33892256 | Ajocysteine,1TBDMS,isomer #2 | C=CCS(=O)C/C=C/SSCC(N[Si](C)(C)C(C)(C)C)C(=O)O | 2584.0 | Semi standard non polar | 33892256 | Ajocysteine,2TBDMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2849.3 | Semi standard non polar | 33892256 | Ajocysteine,2TBDMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3235.9 | Standard non polar | 33892256 | Ajocysteine,2TBDMS,isomer #2 | C=CCS(=O)C/C=C/SSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2956.1 | Semi standard non polar | 33892256 | Ajocysteine,2TBDMS,isomer #2 | C=CCS(=O)C/C=C/SSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3216.9 | Standard non polar | 33892256 | Ajocysteine,3TBDMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3200.2 | Semi standard non polar | 33892256 | Ajocysteine,3TBDMS,isomer #1 | C=CCS(=O)C/C=C/SSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3566.0 | Standard non 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 - Ajocysteine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-471065f4bf28b0b43454 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ajocysteine GC-MS (1 TMS) - 70eV, Positive | splash10-0005-9811000000-6e4308b2e6733c8c3dfd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ajocysteine 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 - Ajocysteine 10V, Positive-QTOF | splash10-0019-3290000000-c5454e9a6bd857492f2c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 20V, Positive-QTOF | splash10-000f-9620000000-7e8408e462c3a658e91c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 40V, Positive-QTOF | splash10-0006-9200000000-5d8c969f971a70146433 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 10V, Negative-QTOF | splash10-0019-6490000000-fe0a5094384ede7df9f6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 20V, Negative-QTOF | splash10-000i-9710000000-81bff71511a176589717 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 40V, Negative-QTOF | splash10-000j-9200000000-305d5cbe93c4b6d3ea27 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 10V, Negative-QTOF | splash10-00di-3910000000-07aa4ea38d55a7473fcb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 20V, Negative-QTOF | splash10-00dr-9500000000-37b8a1cc6bc48cd5e779 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 40V, Negative-QTOF | splash10-000i-9100000000-7cd79b8f341db7efedf9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 10V, Positive-QTOF | splash10-001i-0390000000-c12313a6f9aa118dec18 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 20V, Positive-QTOF | splash10-0079-9800000000-b2fc506747b255e418a3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ajocysteine 40V, Positive-QTOF | splash10-00dl-9200000000-a4a2938ce640127a2db0 | 2021-09-23 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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