Thiamine Monophosphate (C12H18N4O4PS+)
BMRB entry bmse000699
Entry DOI: doi:10.13018/BMSE000699
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000699.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000699.molAll files for
bmse000699Time Domain Data:
bmse000699.zipView the GISSMO record for this entry.
Sample 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 |
|---|---|---|---|
| C8 | C11 | 145.210 | 1 |
| C11 | C12 | 138.750 | 1 |
| C6 | C13 | 53.605 | 1 |
| C3 | C14 | 30.742 | 1 |
| C7 | C15 | 159.805 | 1 |
| C10 | C16 | 107.166 | 1 |
| C1 | C17 | 13.875 | 1 |
| C4 | C18 | 65.209 | 1 |
| C12 | C19 | 164.532 | 1 |
| C5 | C20 | 156.418 | 1 |
| C9 | C21 | 171.579 | 1 |
| C2 | C22 | 26.702 | 1 |
| H34 | H23 | 5.427 | 1 |
| H35 | H24 | 5.427 | 1 |
| H29 | H25 | 3.246 | 1 |
| H30 | H26 | 3.246 | 1 |
| H36 | H27 | 8.071 | 4 |
| H25 | H28 | 2.588 | 1 |
| H24 | H29 | 2.588 | 1 |
| H23 | H30 | 2.588 | 1 |
| H31 | H31 | 4.014 | 1 |
| H32 | H32 | 4.014 | 1 |
| H33 | H33 | 8.071 | 4 |
| H28 | H36 | 2.486 | 1 |
| H26 | H37 | 2.486 | 1 |
| H27 | H38 | 2.486 | 1 |
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/bmse000699/nmr/set01/spectra/HH_TOCSY.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/bmse000699/nmr/set01/spectra/1H_13C_HSQC.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/bmse000699/nmr/set01/spectra/1H_13C_HMBC.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/bmse000699/nmr/set01/spectra/HH_COSY.png)