Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:54:09 UTC |
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Update Date | 2022-03-07 02:53:37 UTC |
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HMDB ID | HMDB0033168 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] |
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Description | (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3 |
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Synonyms | Value | Source |
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[4,5-Dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetic acid | Generator |
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Chemical Formula | C35H54O14 |
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Average Molecular Weight | 698.7949 |
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Monoisotopic Molecular Weight | 698.351356436 |
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IUPAC Name | [4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate |
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Traditional Name | [4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3 |
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InChI Key | UXRVDKWULKVYPG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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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 | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic 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 | |
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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 | 145 - 146 °C | 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 IndicesUnderivatized |
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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 - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] GC-MS (TMS_2_17) - 70eV, Positive | Not Available | 2021-10-18 | 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 - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 10V, Positive-QTOF | splash10-00lr-1019058000-bce31f5480d5206edcdd | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 20V, Positive-QTOF | splash10-0159-0129131000-d555446aa566cb0841e0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 40V, Positive-QTOF | splash10-00lr-2449110000-996922b46bd2b253c044 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 10V, Negative-QTOF | splash10-0a4j-9106036000-dc23583a755ad686665c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 20V, Negative-QTOF | splash10-0a59-9107021000-f492019b980a9e49efc2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 40V, Negative-QTOF | splash10-053r-8329000000-1ec416898e4382a8ea4d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 10V, Negative-QTOF | splash10-0002-2001009000-424ea4dad02dca03c711 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 20V, Negative-QTOF | splash10-0a4i-9145004000-3bf8661ac3f1bfccf253 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 40V, Negative-QTOF | splash10-0a4l-9023100000-285a6766a6cc0032a2a1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 10V, Positive-QTOF | splash10-014j-0239243000-59e4e65e5697bb7ae981 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 20V, Positive-QTOF | splash10-0002-4974643000-31650e272d5c798116d7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 40V, Positive-QTOF | splash10-00kb-4924001000-d704f87569670b897e4e | 2021-09-25 | 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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