BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Lithocholic Acid (C24H40O3)

View large 3D structure

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.str
NMR-STAR interactive viewer
Mol file: bmse000686.mol
All files for bmse000686
Time Domain Data: bmse000686.zip

Sample 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 IDAuthor NomenclatureValueAmbiguity Code
C24C443.5244
C20C557.4554
C18C636.8404
C21C741.3981
C23C835.3304
C19C957.1214
C13C1041.1174
C16C1143.1741
C11C1236.2754
C8C1331.9254
C6C1431.7784
C7C1530.8764
C5C1628.9064
C12C1728.0644
C3C1812.3831
C15C1936.2964
C14C2027.3014
C2C2123.8591
C10C2224.974
C17C2371.8131
C4C2421.6144
C1C2518.6571
C9C2641.1174
C22C27177.1171
H64H282.0124
H62H291.8864
H65H301.7894
H63H311.6184
H55H321.2374
H56H332.0124
H60H341.8864
H51H351.7894
H52H361.6184
H45H371.2374
H46H382.0124
H41H391.8864
H42H401.7894
H43H411.6184
H44H421.2374
H39H432.0124
H40H441.8864
H53H451.7894
H54H461.6184
H34H470.6854
H36H480.6854
H35H490.6854
H59H501.2374
H57H512.0124
H58H521.8864
H31H53.9524
H33H54.9384
H32H55.9524
H49H561.7894
H50H571.6184
H61H583.5294
H37H591.2374
H38H602.0124
H30H61.9384
H29H62.9524
H28H63.9384
H66H641.8864
H47H652.2934
H48H662.1754
H67H671.7894

NMR experiments

1: 1D 1H
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 1
Download time domain data: bmse000686_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 2
Download time domain data: bmse000686_2.zip

3: 1D 13C
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 3
Download time domain data: bmse000686_3.zip

4: 1D DEPT90
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 4
Download time domain data: bmse000686_4.zip

5: 1D DEPT135
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 5
Download time domain data: bmse000686_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 6
Download time domain data: bmse000686_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 7
Download time domain data: bmse000686_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 8
Download time domain data: bmse000686_8.zip