Argininosuccinic Acid (C10H18N4O6)
BMRB entry bmse000931
Entry DOI: doi:10.13018/BMSE000931
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000931.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000931.molAll files for
bmse000931Time Domain Data:
bmse000931.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 - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C11 | 45.348 | 4 |
| C2 | C11 | 43.381 | 4 |
| C2 | C11 | 43.298 | 4 |
| C2 | C11 | 30.325 | 4 |
| C2 | C11 | 26.665 | 4 |
| C1 | C12 | 45.348 | 4 |
| C1 | C12 | 43.381 | 4 |
| C1 | C12 | 43.298 | 4 |
| C1 | C12 | 30.325 | 4 |
| C1 | C12 | 26.665 | 4 |
| C5 | C13 | 73.082 | 1 |
| C5 | C13 | 57.787 | 1 |
| C5 | C13 | 56.995 | 1 |
| C3 | C14 | 45.348 | 4 |
| C3 | C14 | 43.381 | 4 |
| C3 | C14 | 43.298 | 4 |
| C3 | C14 | 30.325 | 4 |
| C3 | C14 | 26.665 | 4 |
| C6 | C15 | 73.082 | 1 |
| C6 | C15 | 57.787 | 1 |
| C6 | C15 | 56.995 | 1 |
| C4 | C16 | 45.348 | 4 |
| C4 | C16 | 43.381 | 4 |
| C4 | C16 | 43.298 | 4 |
| C4 | C16 | 30.325 | 4 |
| C4 | C16 | 26.665 | 4 |
| C10 | C17 | 158.566 | 1 |
| C10 | C17 | 138.072 | 1 |
| C8 | C18 | 183.808 | 4 |
| C8 | C18 | 182.587 | 4 |
| C8 | C18 | 181.646 | 4 |
| C8 | C18 | 179.898 | 4 |
| C8 | C18 | 177.289 | 4 |
| C9 | C19 | 183.808 | 4 |
| C9 | C19 | 182.587 | 4 |
| C9 | C19 | 181.646 | 4 |
| C9 | C19 | 179.898 | 4 |
| C9 | C19 | 177.289 | 4 |
| C7 | C20 | 183.808 | 4 |
| C7 | C20 | 182.587 | 4 |
| C7 | C20 | 181.646 | 4 |
| C7 | C20 | 179.898 | 4 |
| C7 | C20 | 177.289 | 4 |
| H23 | H21 | 3.269 | 4 |
| H23 | H21 | 2.912 | 4 |
| H23 | H21 | 2.813 | 4 |
| H23 | H21 | 2.658 | 4 |
| H23 | H21 | 2.522 | 4 |
| H23 | H21 | 2.348 | 4 |
| H23 | H21 | 1.908 | 4 |
| H23 | H21 | 1.703 | 4 |
| H24 | H22 | 3.269 | 4 |
| H24 | H22 | 2.912 | 4 |
| H24 | H22 | 2.813 | 4 |
| H24 | H22 | 2.658 | 4 |
| H24 | H22 | 2.522 | 4 |
| H24 | H22 | 2.348 | 4 |
| H24 | H22 | 1.908 | 4 |
| H24 | H22 | 1.703 | 4 |
| H21 | H23 | 3.269 | 4 |
| H21 | H23 | 2.912 | 4 |
| H21 | H23 | 2.813 | 4 |
| H21 | H23 | 2.658 | 4 |
| H21 | H23 | 2.522 | 4 |
| H21 | H23 | 2.348 | 4 |
| H21 | H23 | 1.908 | 4 |
| H21 | H23 | 1.703 | 4 |
| H22 | H24 | 3.269 | 4 |
| H22 | H24 | 2.912 | 4 |
| H22 | H24 | 2.813 | 4 |
| H22 | H24 | 2.658 | 4 |
| H22 | H24 | 2.522 | 4 |
| H22 | H24 | 2.348 | 4 |
| H22 | H24 | 1.908 | 4 |
| H22 | H24 | 1.703 | 4 |
| H29 | H25 | 4.270 | 4 |
| H29 | H25 | 3.760 | 4 |
| H29 | H25 | 3.646 | 4 |
| H25 | H26 | 3.269 | 4 |
| H25 | H26 | 2.912 | 4 |
| H25 | H26 | 2.813 | 4 |
| H25 | H26 | 2.658 | 4 |
| H25 | H26 | 2.522 | 4 |
| H25 | H26 | 2.348 | 4 |
| H25 | H26 | 1.908 | 4 |
| H25 | H26 | 1.703 | 4 |
| H26 | H27 | 3.269 | 4 |
| H26 | H27 | 2.912 | 4 |
| H26 | H27 | 2.813 | 4 |
| H26 | H27 | 2.658 | 4 |
| H26 | H27 | 2.522 | 4 |
| H26 | H27 | 2.348 | 4 |
| H26 | H27 | 1.908 | 4 |
| H26 | H27 | 1.703 | 4 |
| H30 | H28 | 4.270 | 4 |
| H30 | H28 | 3.760 | 4 |
| H30 | H28 | 3.646 | 4 |
| H27 | H29 | 3.269 | 4 |
| H27 | H29 | 2.912 | 4 |
| H27 | H29 | 2.813 | 4 |
| H27 | H29 | 2.658 | 4 |
| H27 | H29 | 2.522 | 4 |
| H27 | H29 | 2.348 | 4 |
| H27 | H29 | 1.908 | 4 |
| H27 | H29 | 1.703 | 4 |
| H28 | H30 | 3.269 | 4 |
| H28 | H30 | 2.912 | 4 |
| H28 | H30 | 2.813 | 4 |
| H28 | H30 | 2.658 | 4 |
| H28 | H30 | 2.522 | 4 |
| H28 | H30 | 2.348 | 4 |
| H28 | H30 | 1.908 | 4 |
| H28 | H30 | 1.703 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000931/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000931/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000931/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000931/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000931/nmr/set01/spectra/1H_13C_HMQC/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000931/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)