Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-11 15:05:39 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240521 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Genistein 7-glucuronide-4'-sulfate |
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Description | Genistein 7-glucuronide-4'-sulfate belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on Genistein 7-glucuronide-4'-sulfate. |
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Structure | [Na+].[Na+].[H][C@@]1(OC2=CC([O-])=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C21H18O14S.2Na/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31;;/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t16-,17-,18+,19-,21+;;/m0../s1 |
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Synonyms | Value | Source |
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Genistein 7-glucuronide-4'-sulfuric acid | Generator | Genistein 7-glucuronide-4'-sulphate | Generator | Genistein 7-glucuronide-4'-sulphuric acid | Generator | Disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid | HMDB | Disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulphooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate | HMDB | Disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulphooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylic acid | HMDB |
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Chemical Formula | C21H16Na2O14S |
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Average Molecular Weight | 570.38 |
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Monoisotopic Molecular Weight | 570.00561493 |
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IUPAC Name | disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]-4H-chromen-7-yl}oxy)oxane-2-carboxylate |
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Traditional Name | disodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-oxido-4-oxo-3-[4-(sulfooxy)phenyl]chromen-7-yl}oxy)oxane-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [Na+].[Na+].[H][C@@]1(OC2=CC([O-])=C3C(OC=C(C3=O)C3=CC=C(OS(O)(=O)=O)C=C3)=C2)O[C@]([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O |
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InChI Identifier | InChI=1S/C21H18O14S.2Na/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31;;/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t16-,17-,18+,19-,21+;;/m0../s1 |
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InChI Key | JZFIWABEFJYNRS-DSGPYVBMSA-L |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid O-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-5-o-glucuronide
- 4p-methoxyflavonoid-skeleton
- 3'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Flavan
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Beta-hydroxy acid
- Monosaccharide
- Monocyclic benzene moiety
- Hydroxy acid
- Benzenoid
- Pyran
- Oxane
- Ketone
- Secondary alcohol
- Acetal
- Polyol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Ether
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Organic oxide
- Aldehyde
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Alcohol
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 208.922 | 30932474 | DeepCCS | [M-H]- | 206.526 | 30932474 | DeepCCS | [M-2H]- | 239.772 | 30932474 | DeepCCS | [M+Na]+ | 216.133 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Genistein 7-glucuronide-4'-sulfate,1TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O)[C@H]1O | 4411.5 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,1TMS,isomer #2 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O | 4378.0 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,1TMS,isomer #3 | C[Si](C)(C)O[C@H]1[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O | 4415.6 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,1TMS,isomer #4 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)=CC([O-])=C3C2=O)C=C1 | 4451.1 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O | 4337.9 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #2 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C | 4309.5 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O | 4363.0 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #4 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C | 4317.1 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #5 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O | 4317.0 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TMS,isomer #6 | C[Si](C)(C)O[C@H]1[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O | 4360.1 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,3TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C | 4285.7 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,3TMS,isomer #2 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O | 4263.3 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,3TMS,isomer #3 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C | 4249.6 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,3TMS,isomer #4 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C | 4244.9 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,4TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C | 4274.1 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,4TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C | 4447.1 | Standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,4TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C | 5138.9 | Standard polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O)[C@H]1O | 4646.2 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O | 4622.9 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O | 4644.3 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)=CC([O-])=C3C2=O)C=C1 | 4730.0 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4778.9 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4767.7 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O | 4839.3 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 4781.1 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O | 4815.1 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O | 4843.5 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,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([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O)C=C4)=COC3=C2)O[C@H](C(=O)[O-])[C@H]1O[Si](C)(C)C(C)(C)C | 4966.1 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4982.8 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4965.8 | Semi standard non polar | 33892256 | Genistein 7-glucuronide-4'-sulfate,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)[O-])O[C@@H](OC2=CC([O-])=C3C(=O)C(C4=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 4975.6 | Semi standard non polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 10V, Positive-QTOF | splash10-00di-0009240000-eaa41949049a829d09ab | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 20V, Positive-QTOF | splash10-0089-0019010000-68c82c356bd65d79fda4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 40V, Positive-QTOF | splash10-0a6u-0247950000-5e8c5d8e88dd9350553e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 10V, Negative-QTOF | splash10-014i-0000090000-2b111722e1d81f8dbb4f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 20V, Negative-QTOF | splash10-014i-0000090000-2b111722e1d81f8dbb4f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genistein 7-glucuronide-4'-sulfate 40V, Negative-QTOF | splash10-014i-0000090000-2b111722e1d81f8dbb4f | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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