S-(5'-Adenosyl)-L-methionine (C15H23N6O5S+)
BMRB entry bmse000059
Entry DOI: doi:10.13018/BMSE000059
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000059.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000059.molAll files for
bmse000059Time Domain Data:
bmse000059.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 26.538 | 1 |
| C1 | C1 | 26.469 | 1 |
| C1 | C1 | 26.140 | 1 |
| C5 | C2 | 155.557 | 1 |
| C5 | C2 | 155.487 | 1 |
| C6 | C3 | 143.349 | 1 |
| C6 | C3 | 142.645 | 1 |
| C2 | C4 | 28.138 | 1 |
| C2 | C4 | 27.980 | 1 |
| C3 | C5 | 47.003 | 1 |
| C3 | C5 | 41.650 | 1 |
| C3 | C5 | 41.561 | 1 |
| C4 | C6 | 61.391 | 1 |
| C4 | C6 | 60.181 | 1 |
| C9 | C7 | 158.257 | 4 |
| C9 | C7 | 158.147 | 4 |
| C9 | C7 | 151.492 | 4 |
| C9 | C7 | 151.309 | 4 |
| C9 | C7 | 121.741 | 4 |
| C12 | C8 | 158.257 | 4 |
| C12 | C8 | 158.147 | 4 |
| C12 | C8 | 151.492 | 4 |
| C12 | C8 | 151.309 | 4 |
| C12 | C8 | 121.741 | 4 |
| C13 | C9 | 158.257 | 4 |
| C13 | C9 | 158.147 | 4 |
| C13 | C9 | 151.492 | 4 |
| C13 | C9 | 151.309 | 4 |
| C13 | C9 | 121.741 | 4 |
| C8 | C10 | 81.478 | 1 |
| C8 | C10 | 80.864 | 1 |
| C10 | C11 | 76.177 | 4 |
| C10 | C11 | 75.693 | 4 |
| C10 | C11 | 75.442 | 4 |
| C10 | C11 | 75.290 | 4 |
| C10 | C11 | 75.210 | 4 |
| C10 | C11 | 75.058 | 4 |
| C11 | C12 | 76.177 | 4 |
| C11 | C12 | 75.693 | 4 |
| C11 | C12 | 75.442 | 4 |
| C11 | C12 | 75.290 | 4 |
| C11 | C12 | 75.210 | 4 |
| C11 | C12 | 75.058 | 4 |
| C14 | C13 | 91.800 | 1 |
| C14 | C13 | 90.126 | 1 |
| C14 | C13 | 90.041 | 1 |
| C7 | C14 | 56.133 | 1 |
| C7 | C14 | 55.540 | 1 |
| C7 | C14 | 55.473 | 1 |
| C15 | C15 | 177.205 | 1 |
| C15 | C15 | 175.537 | 1 |
| H30 | H28 | 3.012 | 1 |
| H30 | H28 | 2.971 | 1 |
| H28 | H29 | 3.012 | 1 |
| H28 | H29 | 2.971 | 1 |
| H29 | H30 | 3.012 | 1 |
| H29 | H30 | 2.971 | 1 |
| H37 | H31 | 8.246 | 4 |
| H38 | H32 | 8.246 | 4 |
| H31 | H33 | 2.332 | 1 |
| H32 | H34 | 2.332 | 1 |
| H33 | H35 | 4.063 | 4 |
| H33 | H35 | 3.955 | 4 |
| H33 | H35 | 3.759 | 4 |
| H33 | H35 | 3.678 | 4 |
| H33 | H35 | 3.588 | 4 |
| H33 | H35 | 3.487 | 4 |
| H34 | H36 | 4.063 | 4 |
| H34 | H36 | 3.955 | 4 |
| H34 | H36 | 3.759 | 4 |
| H34 | H36 | 3.678 | 4 |
| H34 | H36 | 3.588 | 4 |
| H34 | H36 | 3.487 | 4 |
| H40 | H39 | 4.425 | 4 |
| H41 | H40 | 4.957 | 4 |
| H41 | H40 | 4.603 | 4 |
| H41 | H40 | 4.360 | 4 |
| H41 | H40 | 4.425 | 4 |
| H42 | H41 | 4.957 | 4 |
| H42 | H41 | 4.603 | 4 |
| H42 | H41 | 4.360 | 4 |
| H42 | H41 | 4.425 | 4 |
| H43 | H42 | 6.101 | 1 |
| H43 | H42 | 6.051 | 1 |
| H39 | H43 | 3.759 | 4 |
| H39 | H43 | 3.678 | 4 |
| H39 | H43 | 3.588 | 4 |
| H39 | H43 | 3.487 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000059/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000059/nmr/set01/spectra/1H_13C_HSQC.png)