Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2013-02-26 19:02:36 UTC |
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Update Date | 2021-09-14 15:39:03 UTC |
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HMDB ID | HMDB0059759 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Hydroxypyrene glucuronide |
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Description | 1-Hydroxypyrene glucuronide, also known as 1-OHP-gluc, belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. 1-Hydroxypyrene glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. |
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Structure | O[C@@H]1[C@@H](O)[C@H](OC2=C3C=CC4=CC=CC5=C4C3=C(C=C2)C=C5)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 |
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Synonyms | Value | Source |
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1-OHP-Gluc | HMDB | 1-Hydroxypyrene-glucuronide | HMDB | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylate | Generator | 1-Hydroxypyrene glucuronide | MeSH |
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Chemical Formula | C22H18O7 |
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Average Molecular Weight | 394.3741 |
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Monoisotopic Molecular Weight | 394.10525293 |
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IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(pyren-1-yloxy)oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H]1[C@@H](O)[C@H](OC2=C3C=CC4=CC=CC5=C4C3=C(C=C2)C=C5)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 |
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InChI Key | BUCREAQPYGLZLI-SXFAUFNYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Pyrenes |
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Sub Class | Not Available |
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Direct Parent | Pyrenes |
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Alternative Parents | |
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Substituents | - Pyrene
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Phenanthrene
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Naphthalene
- Beta-hydroxy acid
- Pyran
- Hydroxy acid
- Oxane
- Monosaccharide
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Acetal
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- 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 | |
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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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1-Hydroxypyrene glucuronide,1TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)O[C@H](C(=O)O)[C@H]1O | 3703.0 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,1TMS,isomer #2 | C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3692.2 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,1TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@H]1O | 3694.2 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,1TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@@H](O)[C@@H]1O | 3670.8 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TMS,isomer #1 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@@H]1O[Si](C)(C)C | 3608.8 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3610.7 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@H]1O[Si](C)(C)C | 3614.0 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3591.6 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TMS,isomer #5 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C)[C@H]1O | 3611.8 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3602.9 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,3TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C | 3575.9 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3594.0 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3603.5 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3615.2 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3643.2 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)O[C@H](C(=O)O)[C@H]1O | 3933.3 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3930.0 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@H]1O | 3917.6 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@@H](O)[C@@H]1O | 3924.1 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@@H]1O[Si](C)(C)C(C)(C)C | 4142.8 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4133.0 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4131.2 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4138.0 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4145.5 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4136.1 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 4313.1 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4289.6 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4290.1 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4321.8 | Semi standard non polar | 33892256 | 1-Hydroxypyrene glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC4=CC=CC5=CC=C2C3=C45)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4497.0 | Semi 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 - 1-Hydroxypyrene glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9132000000-badd3de125fe93d303a0 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hydroxypyrene glucuronide GC-MS (4 TMS) - 70eV, Positive | splash10-014i-3072049000-8f5dab7fcb19991c52bc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hydroxypyrene glucuronide 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 - 1-Hydroxypyrene glucuronide 10V, Positive-QTOF | splash10-016r-0079000000-e37f34f12dd680a2b877 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 20V, Positive-QTOF | splash10-014i-0190000000-764385b82403e1523807 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 40V, Positive-QTOF | splash10-014l-1960000000-bce4331580600eeae296 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 10V, Negative-QTOF | splash10-00kf-0149000000-f7e3a49cc253478ab379 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 20V, Negative-QTOF | splash10-014i-1093000000-b34fb086cda7db80dc0d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 40V, Negative-QTOF | splash10-014i-2290000000-5f313dcdf950764fe3aa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 10V, Positive-QTOF | splash10-0002-0119000000-19f46b8b17191c7a191a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 20V, Positive-QTOF | splash10-014j-0069000000-0c01aef55f12e10c5dda | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 40V, Positive-QTOF | splash10-014i-0190000000-9cdd7d01cfece9e6bf1b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 10V, Negative-QTOF | splash10-002f-0019000000-c7e5ae981ba948fb7d60 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 20V, Negative-QTOF | splash10-014i-4093000000-4b0f6207d452bf655984 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hydroxypyrene glucuronide 40V, Negative-QTOF | splash10-014i-1190000000-16fc1c42f05f7014e131 | 2021-09-22 | Wishart Lab | View Spectrum |
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