Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-04-09 21:18:02 UTC |
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Update Date | 2021-09-14 15:46:44 UTC |
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HMDB ID | HMDB0059988 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide |
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Description | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1 InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1 |
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Synonyms | Value | Source |
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5-(3',4'-Dihydroxyphenyl)-g-valerolactone-3'-O-methyl-4'-O-glucuronide | Generator | 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone-3'-O-methyl-4'-O-glucuronide | Generator | (2R,3R,4R,6S)-3,4,6-Trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate | Generator |
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Chemical Formula | C18H22O10 |
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Average Molecular Weight | 398.3613 |
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Monoisotopic Molecular Weight | 398.121296924 |
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IUPAC Name | (2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
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Traditional Name | (2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1 |
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InChI Identifier | InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1 |
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InChI Key | CISWUCBSWWHCJB-WWHSGRCBSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. |
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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 | Glucuronic acid derivatives |
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Alternative Parents | |
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Substituents | - Glucuronic acid or derivatives
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Tetrahydrofuran
- Hemiacetal
- Secondary alcohol
- 1,2-diol
- Carboxylic acid ester
- Lactone
- Polyol
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TMS,isomer #1 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]1O | 3288.1 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TMS,isomer #2 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O | 3295.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TMS,isomer #3 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C | 3294.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TMS,isomer #4 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O | 3268.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #1 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O | 3232.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #2 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O)O[C@@H]1O[Si](C)(C)C | 3270.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #3 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C | 3285.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #4 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 3255.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #5 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3276.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TMS,isomer #6 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 3254.1 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TMS,isomer #1 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)O[C@@H]1O[Si](C)(C)C | 3206.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TMS,isomer #2 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 3218.6 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TMS,isomer #3 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O)O[C@@H]1O[Si](C)(C)C | 3259.5 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TMS,isomer #4 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 3220.4 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,4TMS,isomer #1 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)O[C@@H]1O[Si](C)(C)C | 3178.4 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TBDMS,isomer #1 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]1O | 3541.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TBDMS,isomer #2 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3554.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TBDMS,isomer #3 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3566.0 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,1TBDMS,isomer #4 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3541.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #1 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3699.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #2 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)O[C@@H]1O[Si](C)(C)C(C)(C)C | 3725.9 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #3 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3717.2 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #4 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3736.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #5 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3738.3 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,2TBDMS,isomer #6 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3729.9 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TBDMS,isomer #1 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[Si](C)(C)C(C)(C)C | 3879.1 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TBDMS,isomer #2 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3879.8 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TBDMS,isomer #3 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)O[C@@H]1O[Si](C)(C)C(C)(C)C | 3894.1 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,3TBDMS,isomer #4 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@@H](O)O[C@@H](C(=O)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 | 3904.7 | Semi standard non polar | 33892256 | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide,4TBDMS,isomer #1 | COC1=CC(CC2CCC(=O)O2)=CC=C1OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1O[Si](C)(C)C(C)(C)C | 4032.4 | 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 - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ugi-5239000000-ff7b8659128eaee58eab | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide GC-MS (4 TMS) - 70eV, Positive | splash10-00di-2010029000-0c2458fb0b3c075e8acc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-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 - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 10V, Positive-QTOF | splash10-001j-0009000000-4ff76bc89cae126d87c8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 20V, Positive-QTOF | splash10-0fn9-1429000000-0df0c9a936972d68afc2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 40V, Positive-QTOF | splash10-009i-2910000000-a96d2650f5674041a6b6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 10V, Negative-QTOF | splash10-0udj-0119000000-fa2798a33ce1e7259f28 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 20V, Negative-QTOF | splash10-00di-4498000000-36e3d3e6fb8e3c13f835 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide 40V, Negative-QTOF | splash10-05dm-9860000000-46a803d70462de22c076 | 2017-10-06 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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