Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-31 18:30:18 UTC |
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Update Date | 2021-09-26 22:48:58 UTC |
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HMDB ID | HMDB0242494 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate |
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Description | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate, also known as N-hydroxysuccinimido biotin or biotinyl N-hydroxysuccinimide ester, belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Based on a literature review very few articles have been published on (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2,5-dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 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(CCCCC1SCC2NC(=O)NC12)ON1C(=O)CCC1=O InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21) |
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Synonyms | Value | Source |
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(2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-D]imidazol-4-yl)pentanoic acid | Generator | N-Hydroxysuccinimido biotin | HMDB | N-Hydroxysuccinimidobiotin | HMDB | Biotinyl N-hydroxysuccinimide ester | HMDB |
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Chemical Formula | C14H19N3O5S |
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Average Molecular Weight | 341.38 |
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Monoisotopic Molecular Weight | 341.104541898 |
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IUPAC Name | 2,5-dioxopyrrolidin-1-yl 5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoate |
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Traditional Name | 2,5-dioxopyrrolidin-1-yl 5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}pentanoate |
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CAS Registry Number | Not Available |
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SMILES | O=C(CCCCC1SCC2NC(=O)NC12)ON1C(=O)CCC1=O |
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InChI Identifier | InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21) |
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InChI Key | YMXHPSHLTSZXKH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Biotin and derivatives |
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Sub Class | Not Available |
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Direct Parent | Biotin and derivatives |
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Alternative Parents | |
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Substituents | - Biotin_derivative
- Biotin
- Thienoimidazolidine
- Imidazolidinone
- Pyrrolidone
- 2-pyrrolidone
- Dicarboximide
- Imidazolidine
- Pyrrolidine
- Thiolane
- Thiophene
- Urea
- Carboxylic acid salt
- Lactam
- Carbonic acid derivative
- Thioether
- Azacycle
- Dialkylthioether
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic salt
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate | O=C(CCCCC1SCC2NC(=O)NC12)ON1C(=O)CCC1=O | 3112.1 | Standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate | O=C(CCCCC1SCC2NC(=O)NC12)ON1C(=O)CCC1=O | 3112.5 | Standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate | O=C(CCCCC1SCC2NC(=O)NC12)ON1C(=O)CCC1=O | 3339.4 | Semi standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate | O=C(CCCCC1SCC2NC(=O)NC12)ON1C(=O)CCC1=O | 3339.4 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 3288.6 | Semi standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 2889.4 | Standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 5292.4 | Standard polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)ON3C(=O)CCC3=O)C21 | 3296.1 | Semi standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)ON3C(=O)CCC3=O)C21 | 2873.6 | Standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)ON3C(=O)CCC3=O)C21 | 5282.4 | Standard polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,2TMS,isomer #1 | C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 3195.3 | Semi standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,2TMS,isomer #1 | C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 2957.6 | Standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,2TMS,isomer #1 | C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 4254.5 | Standard polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 3568.8 | Semi standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 3116.0 | Standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 5297.5 | Standard polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)ON3C(=O)CCC3=O)C21 | 3565.1 | Semi standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)ON3C(=O)CCC3=O)C21 | 3104.3 | Standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC(=O)ON3C(=O)CCC3=O)C21 | 5280.6 | Standard polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 3649.0 | Semi standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 3391.5 | Standard non polar | 33892256 | (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC(=O)ON3C(=O)CCC3=O)SCC21 | 4272.0 | 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 - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0032-9620000000-9f4568b1b93faf39de2e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 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 - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 10V, Positive-QTOF | splash10-004l-0079000000-c6101f829aea9d6a11d4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 20V, Positive-QTOF | splash10-004i-0290000000-a8e5d23c928683877114 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 40V, Positive-QTOF | splash10-00s9-0691000000-33df034cb8f82e1c6208 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 10V, Negative-QTOF | splash10-0006-0029000000-3c2f72db8ec5d6c26051 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 20V, Negative-QTOF | splash10-0006-2195000000-085b168bc5134a122e52 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dioxopyrrolidin-1-yl) 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate 40V, Negative-QTOF | splash10-0006-4970000000-598ea1f47f6b3cfab3f4 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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