L-Cystathionine (C7H14N2O4S)
BMRB entry bmse000033
Entry DOI: doi:10.13018/BMSE000033
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000033.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000033.molAll files for
bmse000033Time Domain Data:
bmse000033.zipView the GISSMO record for this entry.
Sample 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 |
|---|---|---|---|
| C4 | C1 | 56.446 | 1 |
| C1 | C2 | 32.895 | 1 |
| C2 | C5 | 29.763 | 1 |
| C3 | C9 | 34.811 | 1 |
| C5 | C10 | 56.263 | 1 |
| H21 | H15 | 3.839 | 1 |
| H15 | H16 | 2.159 | 1 |
| H16 | H17 | 2.159 | 1 |
| H17 | H20 | 2.715 | 1 |
| H18 | H21 | 2.715 | 1 |
| H19 | H23 | 3.101 | 1 |
| H20 | H24 | 3.101 | 1 |
| H22 | H25 | 3.925 | 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/bmse000033/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/bmse000033/nmr/set01/spectra/1H_13C_HSQC.png)