Choline (C5H14NO+)
BMRB entry bmse000285
Entry DOI: doi:10.13018/BMSE000285
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000285.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000285.molAll files for
bmse000285Time Domain Data:
bmse000285.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: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C3 | 58.325 | 1 |
| C4 | C4 | 70.141 | 1 |
| C4 | C4 | 70.117 | 1 |
| C4 | C4 | 70.092 | 1 |
| C1 | C5 | 56.615 | 1 |
| C1 | C5 | 56.584 | 1 |
| C1 | C5 | 56.554 | 1 |
| C2 | C6 | 56.615 | 1 |
| C2 | C6 | 56.584 | 1 |
| C2 | C6 | 56.554 | 1 |
| C3 | C7 | 56.615 | 1 |
| C3 | C7 | 56.584 | 1 |
| C3 | C7 | 56.554 | 1 |
| H19 | H9 | 4.053 | 1 |
| H20 | H10 | 4.053 | 1 |
| H17 | H11 | 3.514 | 1 |
| H18 | H12 | 3.514 | 1 |
| H8 | H13 | 3.195 | 1 |
| H9 | H14 | 3.195 | 1 |
| H12 | H15 | 3.195 | 1 |
| H11 | H16 | 3.195 | 1 |
| H13 | H17 | 3.195 | 1 |
| H14 | H18 | 3.195 | 1 |
| H15 | H19 | 3.195 | 1 |
| H16 | H20 | 3.195 | 1 |
| H10 | H21 | 3.195 | 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 - 400MHz