Lithocholic Acid (C24H40O3)
BMRB entry bmse000686
Entry DOI: doi:10.13018/BMSE000686
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000686.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000686.molAll files for
bmse000686Time Domain Data:
bmse000686.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 |
|---|---|---|---|
| C24 | C4 | 43.524 | 4 |
| C20 | C5 | 57.455 | 4 |
| C18 | C6 | 36.840 | 4 |
| C21 | C7 | 41.398 | 1 |
| C23 | C8 | 35.330 | 4 |
| C19 | C9 | 57.121 | 4 |
| C13 | C10 | 41.117 | 4 |
| C16 | C11 | 43.174 | 1 |
| C11 | C12 | 36.275 | 4 |
| C8 | C13 | 31.925 | 4 |
| C6 | C14 | 31.778 | 4 |
| C7 | C15 | 30.876 | 4 |
| C5 | C16 | 28.906 | 4 |
| C12 | C17 | 28.064 | 4 |
| C3 | C18 | 12.383 | 1 |
| C15 | C19 | 36.296 | 4 |
| C14 | C20 | 27.301 | 4 |
| C2 | C21 | 23.859 | 1 |
| C10 | C22 | 24.97 | 4 |
| C17 | C23 | 71.813 | 1 |
| C4 | C24 | 21.614 | 4 |
| C1 | C25 | 18.657 | 1 |
| C9 | C26 | 41.117 | 4 |
| C22 | C27 | 177.117 | 1 |
| H64 | H28 | 2.012 | 4 |
| H62 | H29 | 1.886 | 4 |
| H65 | H30 | 1.789 | 4 |
| H63 | H31 | 1.618 | 4 |
| H55 | H32 | 1.237 | 4 |
| H56 | H33 | 2.012 | 4 |
| H60 | H34 | 1.886 | 4 |
| H51 | H35 | 1.789 | 4 |
| H52 | H36 | 1.618 | 4 |
| H45 | H37 | 1.237 | 4 |
| H46 | H38 | 2.012 | 4 |
| H41 | H39 | 1.886 | 4 |
| H42 | H40 | 1.789 | 4 |
| H43 | H41 | 1.618 | 4 |
| H44 | H42 | 1.237 | 4 |
| H39 | H43 | 2.012 | 4 |
| H40 | H44 | 1.886 | 4 |
| H53 | H45 | 1.789 | 4 |
| H54 | H46 | 1.618 | 4 |
| H34 | H47 | 0.685 | 4 |
| H36 | H48 | 0.685 | 4 |
| H35 | H49 | 0.685 | 4 |
| H59 | H50 | 1.237 | 4 |
| H57 | H51 | 2.012 | 4 |
| H58 | H52 | 1.886 | 4 |
| H31 | H53 | .952 | 4 |
| H33 | H54 | .938 | 4 |
| H32 | H55 | .952 | 4 |
| H49 | H56 | 1.789 | 4 |
| H50 | H57 | 1.618 | 4 |
| H61 | H58 | 3.529 | 4 |
| H37 | H59 | 1.237 | 4 |
| H38 | H60 | 2.012 | 4 |
| H30 | H61 | .938 | 4 |
| H29 | H62 | .952 | 4 |
| H28 | H63 | .938 | 4 |
| H66 | H64 | 1.886 | 4 |
| H47 | H65 | 2.293 | 4 |
| H48 | H66 | 2.175 | 4 |
| H67 | H67 | 1.789 | 4 |
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/bmse000686/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/bmse000686/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/bmse000686/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/bmse000686/nmr/set01/spectra/HH_COSY.png)