ATP (C10H16N5O13P3)
BMRB entry bmse000854
Entry DOI: doi:10.13018/BMSE000854
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich
NMR-STAR file:
bmse000854.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000854.molAll files for
bmse000854Time Domain Data:
bmse000854.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample:
Conditions:
Spectrometer:
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C1 | 155.370 | 1 |
| C3 | C2 | 142.515 | 1 |
| C1 | C3 | 67.854 | 1 |
| C1 | C3 | 67.816 | 1 |
| C5 | C4 | 121.080 | 1 |
| C8 | C5 | 158.037 | 1 |
| C9 | C6 | 151.537 | 1 |
| C4 | C7 | 86.618 | 1 |
| C4 | C7 | 86.551 | 1 |
| C6 | C8 | 72.912 | 1 |
| C7 | C9 | 77.042 | 1 |
| C10 | C10 | 89.538 | 1 |
| H34 | H32 | 8.122 | 1 |
| H35 | H33 | 8.492 | 1 |
| H32 | H34 | 4.290 | 1 |
| H33 | H35 | 4.290 | 1 |
| H36 | H36 | 4.426 | 1 |
| H37 | H37 | 4.639 | 1 |
| H38 | H38 | 4.795 | 1 |
| H39 | H39 | 6.104 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000854/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
4: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
5: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #5: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000854/nmr/set01/spectra/1H_13C_HSQC/00.png)
6: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #6: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000854/nmr/set01/spectra/1H_13C_HMBC/00.png)
7: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #7: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000854/nmr/set01/spectra/HH_COSY/00.png)