Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-05-22 14:17:52 UTC |
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Update Date | 2022-03-07 02:49:15 UTC |
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HMDB ID | HMDB0002421 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Sulfocholic acid |
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Description | 7-Sulfocholic acid, also known as 7-sulfocholate or cholic acid 7-sulfate, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 7-Sulfocholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
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Synonyms | Value | Source |
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7-Sulfocholate | Generator | 7-Sulphocholate | Generator | 7-Sulphocholic acid | Generator | 3,12-Dihydroxy-7-(sulfooxy)-cholan-24-Oate | HMDB | 3,12-Dihydroxy-7-(sulfooxy)-cholan-24-Oic acid | HMDB | Cholic acid 7-sulfate | HMDB | Cholic acid 7-sulphate | HMDB |
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Chemical Formula | C24H40O8S |
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Average Molecular Weight | 488.635 |
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Monoisotopic Molecular Weight | 488.244388946 |
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IUPAC Name | (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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Traditional Name | cholic acid 7-sulfate |
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CAS Registry Number | 60320-05-0 |
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SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O |
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InChI Identifier | InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
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InChI Key | RRVLNNMINXAIKC-OELDTZBJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Bile acids, alcohols and derivatives |
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Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Dihydroxy bile acid, alcohol, or derivatives
- Sulfated steroid skeleton
- 3-hydroxysteroid
- 12-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Cyclic alcohol
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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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 | Experimental Collision Cross Sections |
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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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7-Sulfocholic acid,1TMS,isomer #1 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O | 3725.9 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,1TMS,isomer #2 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O | 3725.9 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,1TMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O | 3714.7 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,1TMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 3782.4 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O | 3662.8 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TMS,isomer #2 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O | 3672.7 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TMS,isomer #3 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 3738.1 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O | 3658.3 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 3747.2 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TMS,isomer #6 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 3715.5 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,3TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O | 3635.8 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,3TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 3676.1 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,3TMS,isomer #3 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 3699.9 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,3TMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 3683.6 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,4TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 3641.5 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,4TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 4368.7 | Standard non polar | 33892256 | 7-Sulfocholic acid,4TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C | 4315.9 | Standard polar | 33892256 | 7-Sulfocholic acid,1TBDMS,isomer #1 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O | 3950.6 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,1TBDMS,isomer #2 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O | 3934.0 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,1TBDMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O | 3973.3 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,1TBDMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3986.2 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O | 4165.0 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TBDMS,isomer #2 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O | 4122.2 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TBDMS,isomer #3 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 4181.6 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TBDMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O | 4144.3 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TBDMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 4161.2 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,2TBDMS,isomer #6 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 4166.1 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,3TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O | 4327.2 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,3TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 4343.3 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,3TBDMS,isomer #3 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 4340.1 | Semi standard non polar | 33892256 | 7-Sulfocholic acid,3TBDMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 4324.8 | 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 - 7-Sulfocholic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-0121900000-70c326328fdb783e0933 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Sulfocholic acid GC-MS (2 TMS) - 70eV, Positive | splash10-014i-3220169000-21b5c0713cd0c578b9d8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Sulfocholic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Sulfocholic acid 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Negative-QTOF | splash10-000i-0000900000-1aebe407b6917d40df3d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Negative-QTOF | splash10-000i-0000900000-1434a2954db21a09f3f3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Negative-QTOF | splash10-000i-2000900000-199b29472c494b0cf9b7 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Positive-QTOF | splash10-0fk9-0002900000-7d1e819c3546341575d7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Positive-QTOF | splash10-00dl-0009300000-90bef343ed53d62e61e0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Positive-QTOF | splash10-0900-2119400000-826fc58377e26f7f2f48 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Negative-QTOF | splash10-000i-0001900000-696c3c06f647f9bc0bb2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Negative-QTOF | splash10-000i-1007900000-07c7fe1f15ecd9c874fa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Negative-QTOF | splash10-0a4r-9007200000-1149bb512b8a199f3c3b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Negative-QTOF | splash10-000i-0000900000-968cf9666754059073d7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Negative-QTOF | splash10-00kr-0000900000-192e912cb6307b653e59 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Negative-QTOF | splash10-000i-3007900000-033ae0e79d7cbcc6056e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Positive-QTOF | splash10-0fe0-0002900000-bc5a4b3fe68d55e02162 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Positive-QTOF | splash10-014i-1009300000-a1f886ba6bc5c4ab97ad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Positive-QTOF | splash10-0a4s-9333100000-8a82dd508d1f7ecf50c1 | 2021-09-24 | 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) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
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