| Record Information |
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| Version | 5.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2019-10-08 15:59:40 UTC |
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| Update Date | 2022-03-07 03:18:17 UTC |
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| HMDB ID | HMDB0240468 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 4'-Methylepicatechin 5-sulfate |
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| Description | 4'-Methylepicatechin 5-sulfate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review very few articles have been published on 4'-Methylepicatechin 5-sulfate. |
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| Structure | [H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1 |
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| Synonyms | | Value | Source |
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| 4'-Methylepicatechin 5-sulfuric acid | Generator | | 4'-Methylepicatechin 5-sulphate | Generator | | 4'-Methylepicatechin 5-sulphuric acid | Generator | | [(2R,3R)-3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonate | HMDB | | [(2R,3R)-3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonate | HMDB | | [(2R,3R)-3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonic acid | HMDB |
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| Chemical Formula | C16H16O9S |
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| Average Molecular Weight | 384.36 |
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| Monoisotopic Molecular Weight | 384.051503269 |
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| IUPAC Name | [(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid |
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| Traditional Name | [(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1 |
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| InChI Key | JSNCQMRECHVQQQ-MLGOLLRUSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. |
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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 | Flavans |
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| Direct Parent | Catechins |
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| Alternative Parents | |
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| Substituents | - Catechin
- 4p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- Methoxyphenol
- Benzopyran
- 1-benzopyran
- Chromane
- Arylsulfate
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen 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 Sections| Predictor | Adduct Type | CCS Value (Å2) | Reference |
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| DeepCCS | [M+H]+ | 186.223 | 30932474 | | DeepCCS | [M-H]- | 183.827 | 30932474 | | DeepCCS | [M-2H]- | 217.102 | 30932474 | | DeepCCS | [M+Na]+ | 192.135 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| 4'-Methylepicatechin 5-sulfate,1TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C)C=C1O | 3357.1 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,1TMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O[Si](C)(C)C | 3363.9 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,1TMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O | 3381.3 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,1TMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O)C=C1O | 3416.7 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C)C=C1O | 3202.5 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3263.7 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O | 3256.4 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O[Si](C)(C)C | 3272.7 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TMS,isomer #5 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C | 3288.8 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TMS,isomer #6 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O)C=C1O | 3284.4 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,3TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3194.6 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,3TMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O | 3207.0 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,3TMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3206.3 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,3TMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C | 3236.8 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,4TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3226.7 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,4TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3455.6 | Standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,4TMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3921.3 | Standard polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,1TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3637.7 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,1TBDMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3649.7 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,1TBDMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O | 3663.9 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,1TBDMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O | 3683.2 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3764.2 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3756.5 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3745.5 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3826.1 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #5 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3788.7 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,2TBDMS,isomer #6 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O | 3821.8 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,3TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3956.0 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,3TBDMS,isomer #2 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3921.2 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,3TBDMS,isomer #3 | COC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3884.5 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,3TBDMS,isomer #4 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3942.2 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,4TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 4088.2 | Semi standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,4TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 4453.9 | Standard non polar | 33892256 | | 4'-Methylepicatechin 5-sulfate,4TBDMS,isomer #1 | COC1=CC=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 4081.9 | Standard polar | 33892256 |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Methylepicatechin 5-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 10V, Positive-QTOF | splash10-00kr-0149000000-a2639d819e4f3b482111 | 2017-06-28 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 20V, Positive-QTOF | splash10-014r-0695000000-50059bbb7329a160757c | 2017-06-28 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 40V, Positive-QTOF | splash10-0uk9-3970000000-bd80f5be6eac37b4e06b | 2017-06-28 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 10V, Negative-QTOF | splash10-001i-0019000000-2ddb29569f7b7d206066 | 2017-06-28 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 20V, Negative-QTOF | splash10-014r-0978000000-8c4560dcc59364691666 | 2017-06-28 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 40V, Negative-QTOF | splash10-0abi-1930000000-c6d315540f66e258bfed | 2017-06-28 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 10V, Positive-QTOF | splash10-000i-0029000000-0eac46abc3dfbabcddf0 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 20V, Positive-QTOF | splash10-00kr-0965000000-ea7b527e06e447855794 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 40V, Positive-QTOF | splash10-000i-3931000000-12a454799a6b6e29508a | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 10V, Negative-QTOF | splash10-001i-0009000000-a03de521211322b48460 | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 20V, Negative-QTOF | splash10-0159-1349000000-46f4dec52b98a9b805b6 | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Methylepicatechin 5-sulfate 40V, Negative-QTOF | splash10-067i-1392000000-e8931e9df43a6cd346f7 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
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| 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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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