ATP (C10H16N5O13P3)
BMRB entry bmse000006
Entry DOI: doi:10.13018/BMSE000006
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich
NMR-STAR file:
bmse000006.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000006.molAll files for
bmse000006Time Domain Data:
bmse000006.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: multiple; see NMR-STAR file
Spectrometer: Bruker DMX - 500MHz
| 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, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
12: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
13: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
14: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
15: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
16: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
17: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
18: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
19: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
20: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
21: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz
22: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz