S-Adenosyl-L-homocysteine (C14H20N6O5S)
BMRB entry bmse000289
Entry DOI: doi:10.13018/BMSE000289
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Vincent Morin, Mark E. Anderson, Catherine Bougault, John L. Markley
NMR-STAR file:
bmse000289.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000289.molAll files for
bmse000289Time Domain Data:
bmse000289.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C6 | C13 | 56.438 | 1 |
| C2 | C14 | 33.119 | 1 |
| C1 | C15 | 30.462 | 1 |
| C3 | C16 | 36.206 | 1 |
| C13 | C17 | 90.123 | 1 |
| C7 | C18 | 86.101 | 1 |
| C10 | C19 | 75.972 | 1 |
| C9 | C20 | 74.998 | 1 |
| C14 | C21 | 176.888 | 1 |
| C11 | C22 | 158.388 | 4 |
| C11 | C22 | 151.695 | 4 |
| C12 | C23 | 158.388 | 4 |
| C12 | C23 | 151.695 | 4 |
| C8 | C24 | 121.564 | 1 |
| C5 | C25 | 142.815 | 1 |
| C4 | C26 | 155.659 | 1 |
| H35 | H34 | 3.801 | 1 |
| H29 | H35 | 2.097 | 2 |
| H30 | H36 | 2.097 | 2 |
| H27 | H37 | 2.681 | 2 |
| H28 | H38 | 2.681 | 2 |
| H31 | H39 | 3.015 | 2 |
| H32 | H40 | 3.015 | 2 |
| H39 | H41 | 6.074 | 1 |
| H36 | H42 | 4.331 | 1 |
| H38 | H43 | 4.855 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 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/bmse000289/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 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/bmse000289/nmr/set01/spectra/1H_13C_HSQC.png)