Pantothenate (C9H17NO5)
BMRB entry bmse000287
Entry DOI: doi:10.13018/BMSE000287
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000287.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000287.molAll files for
bmse000287Time Domain Data:
bmse000287.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C9 | C7 | 41.277 | 1 |
| C7 | C8 | 78.459 | 1 |
| C5 | C9 | 71.1 | 1 |
| C4 | C10 | 39.377 | 4 |
| C4 | C10 | 38.852 | 4 |
| C3 | C11 | 39.377 | 4 |
| C3 | C11 | 38.852 | 4 |
| C1 | C12 | 23.234 | 4 |
| C1 | C12 | 21.843 | 4 |
| C2 | C13 | 23.234 | 4 |
| C2 | C13 | 21.843 | 4 |
| C6 | C14 | 177.649 | 1 |
| C8 | C15 | 183.02 | 1 |
| H28 | H20 | 3.971 | 1 |
| H26 | H21 | 3.429 | 4 |
| H27 | H22 | 3.429 | 4 |
| H24 | H23 | 3.429 | 4 |
| H24 | H23 | 2.405 | 4 |
| H25 | H24 | 3.429 | 4 |
| H25 | H24 | 2.405 | 4 |
| H22 | H25 | 3.429 | 4 |
| H22 | H25 | 2.405 | 4 |
| H23 | H26 | 3.429 | 4 |
| H23 | H26 | 2.405 | 4 |
| H21 | H27 | 0.919 | 4 |
| H21 | H27 | 0.883 | 4 |
| H18 | H28 | 0.919 | 4 |
| H18 | H28 | 0.883 | 4 |
| H17 | H29 | 0.919 | 4 |
| H17 | H29 | 0.883 | 4 |
| H16 | H30 | 0.919 | 4 |
| H16 | H30 | 0.883 | 4 |
| H20 | H31 | 0.919 | 4 |
| H20 | H31 | 0.883 | 4 |
| H19 | H32 | 0.919 | 4 |
| H19 | H32 | 0.883 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 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/bmse000287/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 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/bmse000287/nmr/set01/spectra/1H_13C_HSQC.png)