Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:00:55 UTC |
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Update Date | 2021-09-14 15:47:46 UTC |
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HMDB ID | HMDB0014037 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6-Hydroxyfluvastatin |
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Description | 6-Hydroxyfluvastatin is only found in individuals that have used or taken Fluvastatin. 6-Hydroxyfluvastatin is a metabolite of Fluvastatin. 6-hydroxyfluvastatin belongs to the family of Indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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Structure | CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C12 InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1 |
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Synonyms | Value | Source |
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(3S,5R,6E)-7-[3-(4-Fluorophenyl)-6-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate | Generator |
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Chemical Formula | C24H26FNO5 |
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Average Molecular Weight | 427.4653 |
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Monoisotopic Molecular Weight | 427.179501152 |
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IUPAC Name | (3S,5R,6E)-7-[3-(4-fluorophenyl)-6-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid |
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Traditional Name | (3S,5R,6E)-7-[3-(4-fluorophenyl)-6-hydroxy-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C12 |
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InChI Identifier | InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1 |
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InChI Key | WSYBZSUCJJHTIP-CLFQVBOOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrroles |
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Sub Class | Substituted pyrroles |
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Direct Parent | Phenylpyrroles |
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Alternative Parents | |
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Substituents | - 3-phenylpyrrole
- N-alkylindole
- Hydroxyindole
- Indole or derivatives
- Medium-chain hydroxy acid
- Indole
- Medium-chain fatty acid
- 1-hydroxy-2-unsubstituted benzenoid
- Hydroxy fatty acid
- Heterocyclic fatty acid
- Halogenated fatty acid
- Beta-hydroxy acid
- Halobenzene
- Fluorobenzene
- Unsaturated fatty acid
- Monocyclic benzene moiety
- Hydroxy acid
- Benzenoid
- Fatty acid
- Fatty acyl
- Aryl halide
- Aryl fluoride
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organic oxygen 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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6-Hydroxyfluvastatin,1TMS,isomer #1 | CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3513.6 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,1TMS,isomer #2 | CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3447.3 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,1TMS,isomer #3 | CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3464.1 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,1TMS,isomer #4 | CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C)C=C21 | 3500.0 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TMS,isomer #1 | CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3424.9 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TMS,isomer #2 | CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3434.8 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TMS,isomer #3 | CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C)C=C21 | 3473.2 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TMS,isomer #4 | CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3392.5 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TMS,isomer #5 | CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C)C=C21 | 3430.5 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TMS,isomer #6 | CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C)C=C21 | 3435.0 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,3TMS,isomer #1 | CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3411.9 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,3TMS,isomer #2 | CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C)C=C21 | 3456.5 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,3TMS,isomer #3 | CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C)C=C21 | 3439.3 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,3TMS,isomer #4 | CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C)C=C21 | 3405.2 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,4TMS,isomer #1 | CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C)C=C21 | 3429.9 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,1TBDMS,isomer #1 | CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3749.8 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,1TBDMS,isomer #2 | CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3676.6 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,1TBDMS,isomer #3 | CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3696.2 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,1TBDMS,isomer #4 | CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 3722.4 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TBDMS,isomer #1 | CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3849.7 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TBDMS,isomer #2 | CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3864.4 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TBDMS,isomer #3 | CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 3921.6 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TBDMS,isomer #4 | CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3799.3 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TBDMS,isomer #5 | CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 3853.6 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,2TBDMS,isomer #6 | CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 3856.0 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,3TBDMS,isomer #1 | CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O)C=C21 | 3985.2 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,3TBDMS,isomer #2 | CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 4052.4 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,3TBDMS,isomer #3 | CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 4053.1 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,3TBDMS,isomer #4 | CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 3991.7 | Semi standard non polar | 33892256 | 6-Hydroxyfluvastatin,4TBDMS,isomer #1 | CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 4171.9 | 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 - 6-Hydroxyfluvastatin GC-MS (Non-derivatized) - 70eV, Positive | splash10-006y-9258400000-8fd1275d9812efb4c883 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Hydroxyfluvastatin GC-MS (3 TMS) - 70eV, Positive | splash10-004i-3023039000-748e1da207981c192aac | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Hydroxyfluvastatin 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 - 6-Hydroxyfluvastatin 10V, Positive-QTOF | splash10-03dl-0008900000-a79780c239fb3ea9bf8f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 20V, Positive-QTOF | splash10-03xu-2019200000-2ac4db5d6457311a3f6e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 40V, Positive-QTOF | splash10-00kf-7196000000-b4d0b51825f97e556db0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 10V, Negative-QTOF | splash10-004i-1006900000-9be592465f9bec1dc2e4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 20V, Negative-QTOF | splash10-0c09-6109200000-51e7f084d928a364b947 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 40V, Negative-QTOF | splash10-0a4i-9014000000-ab98d83268126f85ebc2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 10V, Positive-QTOF | splash10-01u0-0023900000-c7e6c42d85118972c7f0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 20V, Positive-QTOF | splash10-03ec-0059500000-28ea705d7588f8322ede | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 40V, Positive-QTOF | splash10-0ued-0091000000-51d16042f82bcd0c3190 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 10V, Negative-QTOF | splash10-004i-0004900000-635f4ca0b7765dfe5fce | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 20V, Negative-QTOF | splash10-074r-2009000000-19e5d0655e975426fbd1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Hydroxyfluvastatin 40V, Negative-QTOF | splash10-0006-4096000000-4ce073e6cf4b2154258f | 2021-09-25 | Wishart Lab | View Spectrum |
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