Glycocholic Acid (C26H43NO6)
BMRB entry bmse000651
Entry DOI: doi:10.13018/BMSE000651
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000651.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000651.molAll files for
bmse000651Time Domain Data:
bmse000651.zipSample 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 |
|---|---|---|---|
| C26 | C8 | 48.650 | 4 |
| C18 | C9 | 43.926 | 1 |
| C24 | C10 | 42.013 | 1 |
| C19 | C11 | 28.831 | 1 |
| C25 | C12 | 36.965 | 4 |
| C17 | C13 | 48.541 | 1 |
| C21 | C14 | 75.371 | 1 |
| C12 | C15 | 36.512 | 4 |
| C15 | C16 | 43.755 | 1 |
| C6 | C17 | 25.592 | 1 |
| C20 | C18 | 70.541 | 1 |
| C5 | C19 | 29.839 | 1 |
| C11 | C20 | 37.624 | 1 |
| C9 | C21 | 34.035 | 4 |
| C3 | C22 | 14.783 | 1 |
| C14 | C23 | 37.839 | 1 |
| C10 | C24 | 40.823 | 1 |
| C2 | C25 | 19.229 | 1 |
| C8 | C26 | 31.724 | 4 |
| C16 | C27 | 73.988 | 1 |
| C4 | C28 | 30.386 | 4 |
| C1 | C29 | 24.838 | 1 |
| C7 | C30 | 34.78 | 1 |
| C22 | C31 | 179.489 | 4 |
| C13 | C32 | 45.808 | 1 |
| C23 | C33 | 179.211 | 4 |
| H67 | H34 | 2.147 | 4 |
| H71 | H35 | 1.909 | 4 |
| H68 | H36 | 1.639 | 4 |
| H66 | H37 | 1.457 | 4 |
| H70 | H38 | 4.022 | 1 |
| H59 | H39 | 2.147 | 4 |
| H60 | H40 | 1.909 | 4 |
| H64 | H41 | 1.639 | 4 |
| H47 | H42 | 1.457 | 4 |
| H48 | H43 | 2.147 | 4 |
| H69 | H44 | 3.865 | 1 |
| H45 | H45 | 1.962 | 4 |
| H46 | H46 | 1.244 | 4 |
| H57 | H47 | 1.909 | 4 |
| H58 | H48 | 1.639 | 4 |
| H53 | H49 | 1.457 | 4 |
| H54 | H50 | 2.147 | 4 |
| H40 | H51 | 0.683 | 1 |
| H42 | H52 | 0.683 | 1 |
| H41 | H53 | 0.683 | 1 |
| H63 | H54 | 1.909 | 4 |
| H55 | H55 | 1.639 | 4 |
| H56 | H56 | 1.457 | 4 |
| H37 | H57 | 0.885 | 1 |
| H39 | H58 | 0.885 | 1 |
| H38 | H59 | 0.885 | 1 |
| H51 | H60 | 2.147 | 4 |
| H52 | H61 | 1.909 | 4 |
| H65 | H62 | 3.455 | 1 |
| H43 | H64 | 1.639 | 4 |
| H44 | H65 | 1.457 | 4 |
| H34 | H67 | 1.01 | 4 |
| H35 | H68 | 1.01 | 4 |
| H36 | H69 | 1.01 | 4 |
| H49 | H71 | 2.372 | 4 |
| H50 | H72 | 2.147 | 4 |
| H61 | H74 | 3.729 | 1 |
| H62 | H75 | 3.729 | 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/bmse000651/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/bmse000651/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/bmse000651/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/bmse000651/nmr/set01/spectra/HH_COSY.png)