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 18:17:08 UTC |
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Update Date | 2021-09-26 22:48:58 UTC |
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HMDB ID | HMDB0242491 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate |
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Description | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate 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-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-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-dihydroxypyrrol-1-yl) 5-[(3as,4s,6ar)-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-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-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 | OC1=CC=C(O)N1OC(=O)CCCCC1SCC2NC(=O)NC12 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/h5-6,8-9,13,18-19H,1-4,7H2,(H2,15,16,21) |
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Synonyms | Value | Source |
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(2,5-Dihydroxypyrrol-1-yl) 5-[(3as,4S,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-D]imidazol-4-yl]pentanoic acid | Generator |
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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-dihydroxy-1H-pyrrol-1-yl 5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoate |
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Traditional Name | 2,5-dihydroxypyrrol-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 | OC1=CC=C(O)N1OC(=O)CCCCC1SCC2NC(=O)NC12 |
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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/h5-6,8-9,13,18-19H,1-4,7H2,(H2,15,16,21) |
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InChI Key | OJSKMVZZHQMOKX-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
- Imidazolyl carboxylic acid derivative
- Substituted pyrrole
- 2-imidazoline
- Heteroaromatic compound
- Pyrrole
- Thiolane
- Isourea
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Dialkylthioether
- Thioether
- Organic 1,3-dipolar compound
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 201.999 | 30932474 | DeepCCS | [M+Na]+ | 177.563 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate | OC1=CC=C(O)N1OC(=O)CCCCC1SCC2NC(=O)NC12 | 4612.0 | Standard polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate | OC1=CC=C(O)N1OC(=O)CCCCC1SCC2NC(=O)NC12 | 2959.5 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate | OC1=CC=C(O)N1OC(=O)CCCCC1SCC2NC(=O)NC12 | 3454.8 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C | 3433.2 | Semi standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C | 3074.1 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C | 4842.2 | Standard polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21 | 3410.1 | Semi standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21 | 3067.6 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21 | 4827.5 | Standard polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(O)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 3236.5 | Semi standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(O)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 3082.5 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(O)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 4071.6 | Standard polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 3258.9 | Semi standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 3104.5 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 3773.4 | Standard polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C | 4049.0 | Semi standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C | 3674.9 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C | 4708.9 | Standard polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21 | 4030.5 | Semi standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21 | 3669.7 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21 | 4680.9 | Standard polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(O)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 3888.5 | Semi standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(O)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 3709.0 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(O)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 4109.7 | Standard polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 4076.4 | Semi standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 3848.6 | Standard non polar | 33892256 | (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)N1OC(=O)CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 3929.0 | 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-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-9840000000-0583a22ca3e4143d2d3e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-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-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate GC-MS (TBDMS_2_4) - 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 - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate 10V, Positive-QTOF | splash10-0006-0039000000-54e2253849d4bbc21e39 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate 20V, Positive-QTOF | splash10-004i-0191000000-8681dff89014db2f36c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate 40V, Positive-QTOF | splash10-001i-1690000000-1911e74405b2389848d9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate 10V, Negative-QTOF | splash10-0006-0019000000-d5bc62f447a8439c3194 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate 20V, Negative-QTOF | splash10-052g-1092000000-f277310568b5f99abf52 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2,5-Dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate 40V, Negative-QTOF | splash10-0006-9530000000-45444cc9bc267f5660f4 | 2021-10-12 | Wishart Lab | View Spectrum |
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