Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 06:21:39 UTC |
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Update Date | 2022-03-07 03:18:00 UTC |
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HMDB ID | HMDB0062803 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3-diketogulonate |
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Description | 4,5,6-trihydroxy-2,3-dioxohexanoic acid belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review a small amount of articles have been published on 4,5,6-trihydroxy-2,3-dioxohexanoic acid. |
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Structure | OCC(O)C(O)C(=O)C(=O)C(O)=O InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13) |
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Synonyms | Value | Source |
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4,5,6-Trihydroxy-2,3-dioxohexanoate | Generator | 2,3-Diketogulonic acid | Generator | 2,3-Diketo-L-gulonate | HMDB | 2,3-Diketo-L-gulonic acid | HMDB | 2,3-Dioxo-L-gulonate(1-) | HMDB | 2,3-Dioxo-L-gulonic | HMDB | 2,3-Dioxo-L-gulonic acid(1-) | HMDB |
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Chemical Formula | C6H8O7 |
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Average Molecular Weight | 192.123 |
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Monoisotopic Molecular Weight | 192.027002598 |
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IUPAC Name | 4,5,6-trihydroxy-2,3-dioxohexanoic acid |
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Traditional Name | 2,3-dioxo-L-gulonate |
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CAS Registry Number | Not Available |
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SMILES | OCC(O)C(O)C(=O)C(=O)C(O)=O |
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InChI Identifier | InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13) |
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InChI Key | GJQWCDSAOUMKSE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Sugar acids and derivatives |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- Medium-chain keto acid
- Beta-keto acid
- Sugar acid
- Acyloin
- Alpha-keto acid
- Alpha-diketone
- Beta-hydroxy ketone
- Keto acid
- Monosaccharide
- Alpha-hydroxy ketone
- Ketone
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Polyol
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Primary alcohol
- 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 | Not Available |
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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 | 140 g/l | ALOGPS | LogP | -1.28 | ALOGPS |
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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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2,3-diketogulonate,1TMS,isomer #1 | C[Si](C)(C)OCC(O)C(O)C(=O)C(=O)C(=O)O | 1676.8 | Semi standard non polar | 33892256 | 2,3-diketogulonate,1TMS,isomer #2 | C[Si](C)(C)OC(CO)C(O)C(=O)C(=O)C(=O)O | 1707.8 | Semi standard non polar | 33892256 | 2,3-diketogulonate,1TMS,isomer #3 | C[Si](C)(C)OC(C(=O)C(=O)C(=O)O)C(O)CO | 1654.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,1TMS,isomer #4 | C[Si](C)(C)OC(=O)C(=O)C(=O)C(O)C(O)CO | 1642.8 | Semi standard non polar | 33892256 | 2,3-diketogulonate,1TMS,isomer #5 | C[Si](C)(C)OC(C(=O)C(=O)O)=C(O)C(O)CO | 1691.8 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #1 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=O)C(=O)C(=O)O | 1809.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #10 | C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O)C(O)CO | 1725.0 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #2 | C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O | 1809.8 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #3 | C[Si](C)(C)OCC(O)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C | 1757.5 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #4 | C[Si](C)(C)OCC(O)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O | 1766.3 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #5 | C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O | 1796.3 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #6 | C[Si](C)(C)OC(=O)C(=O)C(=O)C(O)C(CO)O[Si](C)(C)C | 1782.0 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #7 | C[Si](C)(C)OC(C(=O)C(=O)O)=C(O)C(CO)O[Si](C)(C)C | 1784.0 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #8 | C[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C)C(O)CO | 1732.5 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TMS,isomer #9 | C[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C)C(O)CO | 1763.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #1 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O | 1858.9 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #10 | C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)CO | 1805.8 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #2 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C | 1853.2 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #3 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O | 1854.0 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #4 | C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C | 1873.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #5 | C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O | 1862.4 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #6 | C[Si](C)(C)OCC(O)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C | 1817.8 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #7 | C[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 1835.9 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #8 | C[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 1887.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TMS,isomer #9 | C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O)C(CO)O[Si](C)(C)C | 1832.2 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TMS,isomer #1 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C | 1880.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TMS,isomer #2 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O | 1936.0 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TMS,isomer #3 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C | 1878.0 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TMS,isomer #4 | C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C | 1901.8 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TMS,isomer #5 | C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C | 1932.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,5TMS,isomer #1 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C | 1910.3 | Semi standard non polar | 33892256 | 2,3-diketogulonate,5TMS,isomer #1 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C | 1928.5 | Standard non polar | 33892256 | 2,3-diketogulonate,5TMS,isomer #1 | C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C | 1937.4 | Standard polar | 33892256 | 2,3-diketogulonate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(O)C(O)C(=O)C(=O)C(=O)O | 1958.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(CO)C(O)C(=O)C(=O)C(=O)O | 1974.5 | Semi standard non polar | 33892256 | 2,3-diketogulonate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)C(=O)O)C(O)CO | 1917.0 | Semi standard non polar | 33892256 | 2,3-diketogulonate,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O)C(O)CO | 1908.0 | Semi standard non polar | 33892256 | 2,3-diketogulonate,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O)C(O)CO | 1979.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)C(=O)O | 2290.9 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)CO | 2225.1 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O | 2276.9 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(O)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2225.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OCC(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O | 2231.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O | 2261.5 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O)C(CO)O[Si](C)(C)C(C)(C)C | 2238.1 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O)C(CO)O[Si](C)(C)C(C)(C)C | 2268.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)CO | 2208.4 | Semi standard non polar | 33892256 | 2,3-diketogulonate,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(O)CO | 2251.3 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O | 2526.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)CO | 2518.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2508.9 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O | 2515.5 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2536.5 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O | 2557.2 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OCC(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2492.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 2489.2 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 2565.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(CO)O[Si](C)(C)C(C)(C)C | 2517.9 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2752.9 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O | 2774.6 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2745.3 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2774.7 | Semi standard non polar | 33892256 | 2,3-diketogulonate,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C | 2777.2 | Semi standard non polar | 33892256 | 2,3-diketogulonate,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2970.4 | Semi standard non polar | 33892256 | 2,3-diketogulonate,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2820.1 | Standard non polar | 33892256 | 2,3-diketogulonate,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C | 2556.3 | 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 - 2,3-diketogulonate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0nn9-9200000000-1cbed9b2b56caa085c4a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-11-05 | 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 - 2,3-diketogulonate 10V, Positive-QTOF | splash10-004l-1900000000-1d6c68c73855ddcddb54 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 20V, Positive-QTOF | splash10-08mi-9500000000-c792fe4653b44e9ab372 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 40V, Positive-QTOF | splash10-0ab9-9000000000-16a4d7310299656e7744 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 10V, Negative-QTOF | splash10-0g4l-9700000000-6d882e161ed0ab1a7656 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 20V, Negative-QTOF | splash10-0a4r-9300000000-c5167767732d60eead4b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 40V, Negative-QTOF | splash10-0a4i-9000000000-f6c0690482bc1a940237 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 10V, Positive-QTOF | splash10-01c0-6900000000-f68a48e03dbb51e87373 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 20V, Positive-QTOF | splash10-11ou-9500000000-f51f8802520502229315 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 40V, Positive-QTOF | splash10-0btd-9000000000-b607173f6a4870d24b5f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 10V, Negative-QTOF | splash10-005j-7900000000-095b22b39dbcc6d9fa05 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 20V, Negative-QTOF | splash10-0pb9-9200000000-05380c64aede8d94e31b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-diketogulonate 40V, Negative-QTOF | splash10-0a4i-9000000000-84c78a8bd0634d2dfffc | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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