Sucrose (C12H22O11)
BMRB entry bmse000119
Entry DOI: doi:10.13018/BMSE000119
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000119.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000119.molAll files for
bmse000119Time Domain Data:
bmse000119.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: multiple; see NMR-STAR file
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C11 | C1 | 94.906 | 1 |
| C9 | C2 | 79.044 | 4 |
| C9 | C2 | 76.671 | 4 |
| C9 | C2 | 75.258 | 4 |
| C9 | C2 | 75.118 | 4 |
| C9 | C2 | 73.783 | 4 |
| C9 | C2 | 71.904 | 4 |
| C8 | C3 | 79.044 | 4 |
| C8 | C3 | 76.671 | 4 |
| C8 | C3 | 75.258 | 4 |
| C8 | C3 | 75.118 | 4 |
| C8 | C3 | 73.783 | 4 |
| C8 | C3 | 71.904 | 4 |
| C6 | C4 | 79.044 | 4 |
| C6 | C4 | 76.671 | 4 |
| C6 | C4 | 75.258 | 4 |
| C6 | C4 | 75.118 | 4 |
| C6 | C4 | 73.783 | 4 |
| C6 | C4 | 71.904 | 4 |
| C4 | C5 | 79.044 | 4 |
| C4 | C5 | 76.671 | 4 |
| C4 | C5 | 75.258 | 4 |
| C4 | C5 | 75.118 | 4 |
| C4 | C5 | 73.783 | 4 |
| C4 | C5 | 71.904 | 4 |
| C1 | C6 | 65.098 | 4 |
| C1 | C6 | 63.991 | 4 |
| C1 | C6 | 62.786 | 4 |
| C12 | C13 | 106.407 | 1 |
| C10 | C14 | 79.044 | 4 |
| C10 | C14 | 76.671 | 4 |
| C10 | C14 | 75.258 | 4 |
| C10 | C14 | 75.118 | 4 |
| C10 | C14 | 73.783 | 4 |
| C10 | C14 | 71.904 | 4 |
| C7 | C15 | 79.044 | 4 |
| C7 | C15 | 76.671 | 4 |
| C7 | C15 | 75.258 | 4 |
| C7 | C15 | 75.118 | 4 |
| C7 | C15 | 73.783 | 4 |
| C7 | C15 | 71.904 | 4 |
| C5 | C16 | 84.088 | 1 |
| C2 | C17 | 65.098 | |
| C2 | C17 | 63.991 | |
| C2 | C17 | 62.786 | |
| C3 | C22 | 65.098 | 4 |
| C3 | C22 | 63.991 | 4 |
| C3 | C22 | 62.786 | 4 |
| H37 | H24 | 5.403 | 1 |
| H35 | H25 | 4.209 | 4 |
| H35 | H25 | 4.042 | 4 |
| H35 | H25 | 3.817 | 4 |
| H35 | H25 | 3.752 | 4 |
| H35 | H25 | 3.547 | 4 |
| H35 | H25 | 3.461 | 4 |
| H34 | H26 | 4.209 | 4 |
| H34 | H26 | 4.042 | 4 |
| H34 | H26 | 3.817 | 4 |
| H34 | H26 | 3.752 | 4 |
| H34 | H26 | 3.547 | 4 |
| H34 | H26 | 3.461 | 4 |
| H32 | H27 | 4.209 | 4 |
| H32 | H27 | 4.042 | 4 |
| H32 | H27 | 3.817 | 4 |
| H32 | H27 | 3.752 | 4 |
| H32 | H27 | 3.547 | 4 |
| H32 | H27 | 3.461 | 4 |
| H30 | H28 | 4.209 | 4 |
| H30 | H28 | 4.042 | 4 |
| H30 | H28 | 3.817 | 4 |
| H30 | H28 | 3.752 | 4 |
| H30 | H28 | 3.547 | 4 |
| H30 | H28 | 3.461 | 4 |
| H24 | H29 | 3.665 | 4 |
| H25 | H30 | 3.665 | 4 |
| H36 | H35 | 4.209 | 4 |
| H36 | H35 | 4.042 | 4 |
| H36 | H35 | 3.817 | 4 |
| H36 | H35 | 3.752 | 4 |
| H36 | H35 | 3.547 | 4 |
| H36 | H35 | 3.461 | 4 |
| H33 | H36 | 4.209 | 4 |
| H33 | H36 | 4.042 | 4 |
| H33 | H36 | 3.817 | 4 |
| H33 | H36 | 3.752 | 4 |
| H33 | H36 | 3.547 | 4 |
| H33 | H36 | 3.461 | 4 |
| H31 | H37 | 3.886 | 1 |
| H26 | H38 | 3.665 | 4 |
| H27 | H39 | 3.665 | 4 |
| H28 | H43 | 3.665 | 4 |
| H29 | H44 | 3.665 | 4 |
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
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #3: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000119/nmr/set01/spectra/HH_TOCSY/00.png)
4: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000119/nmr/set01/spectra/1H_13C_HSQC/00.png)
8: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000119/nmr/set01/spectra/1H_13C_HMBC/00.png)
9: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000119/nmr/set01/spectra/HH_COSY/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz