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 00:00:13 UTC |
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Update Date | 2021-09-26 22:56:24 UTC |
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HMDB ID | HMDB0246983 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Disuccinimido dithiobispropionate |
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Description | 2,5-dioxopyrrolidin-1-yl 3-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}disulfanyl)propanoate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 2,5-dioxopyrrolidin-1-yl 3-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}disulfanyl)propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Disuccinimido dithiobispropionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Disuccinimido dithiobispropionate 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 | O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2 |
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Synonyms | Value | Source |
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2,5-Dioxopyrrolidin-1-yl 3-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}disulfanyl)propanoic acid | Generator | 2,5-Dioxopyrrolidin-1-yl 3-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}disulphanyl)propanoate | Generator | 2,5-Dioxopyrrolidin-1-yl 3-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}disulphanyl)propanoic acid | Generator | Disuccinimido dithiobispropionic acid | Generator | 3,3'-Dithio(succinimidyl propionate) | MeSH | 3,3'-Dithiobis(N-hydroxysuccinimidylpropionate) | MeSH | 3,3'-Dithiobis(propionic acid hydroxysuccinimide ester) | MeSH | 3,3'-Dithiobis(succinimidyl propionate) | MeSH | 3,3'-Dithiodipropionic acid disuccinimide ester | MeSH | 3,3'-Dithioldipropionic acid bis(N-hydroxysuccinimide ester) | MeSH | DSP Cross linker | MeSH | DTBSP | MeSH | DTSP | MeSH | Lomant's reagent | MeSH | Bis(2-((succinimidyloxy)carbonyl)ethyl) disulfide | MeSH | Dithio bis(succinimidyl propionate) | MeSH | Dithiobis((succinimidyl)propionate) | MeSH | Dithiobis(succinimidyl-propionate) | MeSH | Dithiobis(succinimidylpropionate) | MeSH | Dithiobis(succinimidylpropionate), 35S-labeled | MeSH | Propanoic acid, 3,3'-dithiobis-, 1,1'-bis(2,5-dioxo-1-pyrrolidinyl) ester | MeSH |
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Chemical Formula | C14H16N2O8S2 |
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Average Molecular Weight | 404.41 |
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Monoisotopic Molecular Weight | 404.034807831 |
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IUPAC Name | 2,5-dioxopyrrolidin-1-yl 3-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}disulfanyl)propanoate |
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Traditional Name | 2,5-dioxopyrrolidin-1-yl 3-({3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}disulfanyl)propanoate |
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CAS Registry Number | Not Available |
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SMILES | O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O |
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InChI Identifier | InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2 |
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InChI Key | FXYPGCIGRDZWNR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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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 | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Pyrrolidone
- 2-pyrrolidone
- Dicarboximide
- Pyrrolidine
- Carboxylic acid salt
- Lactam
- Organic disulfide
- Dialkyldisulfide
- Sulfenyl compound
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organic salt
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 IndicesUnderivatized |
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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 - Disuccinimido dithiobispropionate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ki7-9660000000-4fba2a9df9fb6aeabe66 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Disuccinimido dithiobispropionate 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 - Disuccinimido dithiobispropionate 10V, Positive-QTOF | splash10-0a4i-0022900000-f1c4ba633306c340e5b1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Disuccinimido dithiobispropionate 20V, Positive-QTOF | splash10-0a4l-1966000000-a3fd2ffbdfe4f1f57a28 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Disuccinimido dithiobispropionate 40V, Positive-QTOF | splash10-0002-2319000000-7b02cec4c936720e7caf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Disuccinimido dithiobispropionate 10V, Negative-QTOF | splash10-0fkm-4922400000-a9ca6c41d4551f67dbd6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Disuccinimido dithiobispropionate 20V, Negative-QTOF | splash10-0udi-5912100000-b71858059bbadaf9915f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Disuccinimido dithiobispropionate 40V, Negative-QTOF | splash10-03di-1912000000-4d2509fc40d20c7d9647 | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H 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 | 13C NMR Spectrum (1D, 200 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 | 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 | 13C NMR Spectrum (1D, 500 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, 600 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 | 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 | 13C NMR Spectrum (1D, 800 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 | 1H NMR Spectrum (1D, 900 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 |
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