Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-15 17:50:35 UTC |
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Update Date | 2021-09-14 15:47:33 UTC |
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HMDB ID | HMDB0060604 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Salbutamol 4-O-sulfate |
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Description | Salbutamol 4-O-sulfate is a metabolite of salbutamol. Salbutamol or albuterol is a short-acting β2-adrenergic receptor agonist used for the relief of bronchospasm in conditions such as asthma and chronic obstructive pulmonary disease. It is marketed as Ventolin among other brand names. Salbutamol was the first selective β2-receptor agonist to be marketed — in 1968. It was first sold by Allen & Hanburys under the brand name Ventolin. The drug was an instant success, and has been used for the treatment of asthma ever since. (Wikipedia) |
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Structure | CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1 InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19) |
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Synonyms | Value | Source |
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Salbutamol 4-O-sulfuric acid | Generator | Salbutamol 4-O-sulphate | Generator | Salbutamol 4-O-sulphuric acid | Generator |
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Chemical Formula | C13H21NO6S |
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Average Molecular Weight | 319.374 |
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Monoisotopic Molecular Weight | 319.108958099 |
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IUPAC Name | {4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid |
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Traditional Name | {4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)NCC(O)C1=CC=C(OS(O)(=O)=O)C(CO)=C1 |
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InChI Identifier | InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19) |
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InChI Key | FPMLHYFHLRTRMB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Phenoxy compound
- Benzyl alcohol
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfuric acid monoester
- Sulfate-ester
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary aliphatic amine
- Secondary amine
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Alcohol
- Aromatic alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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Salbutamol 4-O-sulfate,1TMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO)=C1 | 2418.6 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,1TMS,isomer #2 | CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1 | 2487.2 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,1TMS,isomer #3 | CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1 | 2481.5 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,1TMS,isomer #4 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O)C(CO)=C1)[Si](C)(C)C | 2614.0 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1 | 2365.5 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TMS,isomer #2 | CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1 | 2351.8 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TMS,isomer #3 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO)=C1)[Si](C)(C)C | 2591.5 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TMS,isomer #4 | CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1 | 2443.6 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TMS,isomer #5 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 2637.6 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TMS,isomer #6 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C | 2606.8 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1 | 2341.5 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1 | 2776.3 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1 | 3018.1 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #2 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 2604.4 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #2 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 2870.6 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #2 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 3075.0 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #3 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C | 2584.4 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #3 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C | 2884.2 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #3 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO)=C1)[Si](C)(C)C | 3177.4 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #4 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 2624.7 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #4 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 2938.5 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TMS,isomer #4 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 3245.2 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,4TMS,isomer #1 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 2607.7 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,4TMS,isomer #1 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 2972.0 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,4TMS,isomer #1 | CC(C)(C)N(CC(O[Si](C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)=C1)[Si](C)(C)C | 2944.5 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,1TBDMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO)=C1 | 2667.6 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,1TBDMS,isomer #2 | CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1 | 2722.4 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,1TBDMS,isomer #3 | CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1 | 2740.8 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,1TBDMS,isomer #4 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O)C(CO)=C1)[Si](C)(C)C(C)(C)C | 2898.1 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TBDMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1 | 2856.3 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TBDMS,isomer #2 | CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1 | 2850.4 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TBDMS,isomer #3 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO)=C1)[Si](C)(C)C(C)(C)C | 3101.7 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TBDMS,isomer #4 | CC(C)(C)NCC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1 | 2931.7 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TBDMS,isomer #5 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3168.4 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,2TBDMS,isomer #6 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C | 3118.4 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1 | 3050.3 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1 | 3530.0 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1 | 3172.5 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #2 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3333.6 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #2 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3595.4 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #2 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3242.0 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #3 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C | 3308.3 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #3 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C | 3631.8 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #3 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO)=C1)[Si](C)(C)C(C)(C)C | 3285.1 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #4 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3357.9 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #4 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3657.1 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,3TBDMS,isomer #4 | CC(C)(C)N(CC(O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3369.2 | Standard polar | 33892256 | Salbutamol 4-O-sulfate,4TBDMS,isomer #1 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3510.1 | Semi standard non polar | 33892256 | Salbutamol 4-O-sulfate,4TBDMS,isomer #1 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3925.2 | Standard non polar | 33892256 | Salbutamol 4-O-sulfate,4TBDMS,isomer #1 | CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C | 3187.6 | 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 - Salbutamol 4-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-7091000000-872b003277c5e9da6fcd | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salbutamol 4-O-sulfate GC-MS (2 TMS) - 70eV, Positive | splash10-004i-4009200000-b22b8f1b465b82eebe02 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Salbutamol 4-O-sulfate 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 - Salbutamol 4-O-sulfate 10V, Positive-QTOF | splash10-0udi-0049000000-00e49748ab71a7b6d08f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 20V, Positive-QTOF | splash10-0fl1-0092000000-59ac440388ac1654cd72 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 40V, Positive-QTOF | splash10-0kmj-9470000000-880d5f806e54e6e60352 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 10V, Negative-QTOF | splash10-014i-1029000000-fdb6c63646ec967a1f69 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 20V, Negative-QTOF | splash10-00di-1092000000-2f8188880b20cd70ee82 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 40V, Negative-QTOF | splash10-0kmi-8490000000-fad6aa1fe1bf53161d48 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 10V, Positive-QTOF | splash10-006t-0195000000-8b7efc2357f752016342 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 20V, Positive-QTOF | splash10-0002-0090000000-f9548594a62f85d62bd3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 40V, Positive-QTOF | splash10-0a4i-9860000000-e0b01293bb36c3955736 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 10V, Negative-QTOF | splash10-014i-0009000000-f8c499d5937e224f4e54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 20V, Negative-QTOF | splash10-01b9-2097000000-edc83f1fd1e79e471550 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Salbutamol 4-O-sulfate 40V, Negative-QTOF | splash10-0002-9000000000-99304ed52d491999df2e | 2021-10-12 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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