Hyodeoxycholic Acid (C24H40O4)
BMRB entry bmse000702
Entry DOI: doi:10.13018/BMSE000702
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000702.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000702.molAll files for
bmse000702Time Domain Data:
bmse000702.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C18 | C5 | 57.199 | 4 |
| C23 | C6 | 43.615 | 1 |
| C16 | C7 | 35.825 | 4 |
| C19 | C8 | 40.837 | 1 |
| C24 | C9 | 40.966 | 1 |
| C17 | C10 | 57.199 | 4 |
| C20 | C11 | 49.452 | 1 |
| C11 | C12 | 35.599 | 4 |
| C9 | C13 | 36.552 | 4 |
| C6 | C14 | 35.220 | 4 |
| C13 | C15 | 31.896 | 4 |
| C5 | C16 | 31.775 | 4 |
| C21 | C17 | 68.013 | 1 |
| C10 | C18 | 30.844 | 4 |
| C2 | C19 | 12.364 | 1 |
| C12 | C20 | 29.650 | 4 |
| C14 | C21 | 36.289 | 4 |
| C3 | C22 | 24.008 | 1 |
| C8 | C23 | 28.849 | 4 |
| C15 | C24 | 71.808 | 1 |
| C4 | C25 | 24.991 | 4 |
| C1 | C26 | 18.645 | 1 |
| C7 | C27 | 21.577 | 4 |
| C22 | C28 | 177.099 | 1 |
| H62 | H29 | 1.909 | 4 |
| H60 | H30 | 1.795 | 4 |
| H63 | H31 | 1.602 | 4 |
| H61 | H32 | 1.276 | 4 |
| H64 | H33 | 1.031 | 4 |
| H52 | H34 | 2.014 | 1 |
| H53 | H35 | 2.014 | 1 |
| H48 | H36 | 1.909 | 4 |
| H49 | H37 | 1.795 | 4 |
| H42 | H38 | 1.602 | 4 |
| H43 | H39 | 1.276 | 4 |
| H56 | H40 | 1.031 | 4 |
| H57 | H41 | 1.909 | 4 |
| H40 | H42 | 1.795 | 4 |
| H41 | H43 | 1.602 | 4 |
| H65 | H44 | 4.003 | 1 |
| H50 | H45 | 1.276 | 4 |
| H51 | H46 | 1.031 | 4 |
| H32 | H47 | 0.682 | 1 |
| H34 | H48 | 0.682 | 1 |
| H33 | H49 | 0.682 | 1 |
| H54 | H50 | 1.909 | 4 |
| H55 | H51 | 1.795 | 4 |
| H58 | H52 | 1.602 | 4 |
| H36 | H53 | 0.915 | 1 |
| H37 | H54 | 0.915 | 1 |
| H35 | H55 | 0.915 | 1 |
| H46 | H56 | 1.276 | 4 |
| H47 | H57 | 1.031 | 4 |
| H59 | H58 | 3.503 | 1 |
| H38 | H59 | 1.909 | 4 |
| H39 | H60 | 1.795 | 4 |
| H29 | H61 | 0.949 | 1 |
| H31 | H62 | 0.949 | 1 |
| H30 | H63 | 0.949 | 1 |
| H67 | H64 | 1.795 | 4 |
| H66 | H65 | 1.795 | 4 |
| H44 | H66 | 2.298 | 1 |
| H45 | H67 | 2.173 | 1 |
| H68 | H68 | 1.795 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000702/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000702/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000702/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000702/nmr/set01/spectra/HH_COSY.png)