Folate (C19H19N7O6)
BMRB entry bmse000299
Entry DOI: doi:10.13018/BMSE000299
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Nathalie Francoz, Mark E. Anderson, Catherine Bougault, John L. Markley
NMR-STAR file:
bmse000299.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000299.molAll files for
bmse000299Time Domain Data:
bmse000299.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: multiple; see NMR-STAR file
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C12 | C14 | 58.65 | 1 |
| C5 | C15 | 31.09 | 1 |
| C6 | C16 | 37.09 | 1 |
| C7 | C17 | 47.45 | 1 |
| C18 | C18 | 182.19 | 1 |
| C13 | C19 | 185.20 | 1 |
| C16 | C20 | 171.67 | 1 |
| C15 | C23 | 154.98 | 1 |
| C11 | C24 | 150.41 | 1 |
| C10 | C25 | 123.10 | 1 |
| C9 | C27 | 152.47 | 1 |
| C8 | C28 | 150.97 | 1 |
| C3 | C29 | 113.93 | 1 |
| C4 | C30 | 113.93 | 1 |
| C1 | C31 | 131.32 | 1 |
| C2 | C32 | 131.32 | 1 |
| H44 | H40 | 4.274 | 1 |
| H37 | H41 | 2.15 | 2 |
| H38 | H42 | 2.05 | 2 |
| H39 | H43 | 2.32 | 1 |
| H40 | H44 | 2.32 | 1 |
| H41 | H45 | 3.940 | 1 |
| H42 | H46 | 3.940 | 1 |
| H43 | H47 | 8.372 | 1 |
| H35 | H48 | 6.167 | 3 |
| H36 | H49 | 6.167 | 3 |
| H34 | H50 | 7.368 | 3 |
| H33 | H51 | 7.368 | 3 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000299/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000299/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/bmse000299/nmr/set02/spectra/1H_13C_HMBC.png)