Cholic Acid (C24H40O5)
BMRB entry bmse000650
Entry DOI: doi:10.13018/BMSE000650
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000650.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000650.molAll files for
bmse000650Time Domain Data:
bmse000650.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 |
|---|---|---|---|
| C24 | C6 | 46.064 | 1 |
| C17 | C7 | 41.322 | 1 |
| C22 | C8 | 39.467 | 1 |
| C18 | C9 | 26.249 | 1 |
| C23 | C10 | 34.405 | 1 |
| C16 | C11 | 46.219 | 1 |
| C20 | C12 | 72.847 | 1 |
| C12 | C13 | 27.804 | 1 |
| C14 | C14 | 41.222 | 1 |
| C6 | C15 | 23.046 | 1 |
| C19 | C16 | 67.963 | 1 |
| C5 | C17 | 27.298 | 1 |
| C11 | C18 | 35.11 | 1 |
| C9 | C19 | 33.946 | 1 |
| C3 | C20 | 12.242 | 1 |
| C13 | C21 | 35.68 | 1 |
| C10 | C22 | 38.23 | 1 |
| C2 | C23 | 22.297 | 1 |
| C8 | C24 | 29.128 | 1 |
| C15 | C25 | 71.401 | 1 |
| C4 | C26 | 32.168 | 1 |
| C1 | C27 | 16.716 | 1 |
| C7 | C28 | 34.201 | 1 |
| C21 | C29 | 184.077 | 1 |
| H61 | H30 | 2.118 | 4 |
| H65 | H31 | 1.754 | 4 |
| H62 | H32 | 1.495 | 4 |
| H60 | H33 | 1.381 | 4 |
| H64 | H34 | 4.035 | 1 |
| H55 | H35 | 1.268 | 4 |
| H56 | H36 | 2.118 | 4 |
| H58 | H37 | 1.754 | 4 |
| H43 | H38 | 1.07 | 1 |
| H44 | H39 | 1.07 | 1 |
| H63 | H40 | 3.873 | 1 |
| H41 | H41 | 1.495 | 4 |
| H42 | H42 | 1.381 | 4 |
| H53 | H43 | 0.984 | 1 |
| H54 | H44 | 0.984 | 1 |
| H49 | H45 | 1.268 | 4 |
| H50 | H46 | 2.118 | 4 |
| H36 | H47 | 0.689 | 1 |
| H38 | H48 | 0.689 | 1 |
| H37 | H49 | 0.689 | 1 |
| H57 | H50 | 1.754 | 4 |
| H51 | H51 | 1.495 | 4 |
| H52 | H52 | 1.381 | 4 |
| H33 | H53 | 0.886 | 1 |
| H35 | H54 | 0.886 | 1 |
| H34 | H55 | 0.886 | 1 |
| H47 | H56 | 1.268 | 4 |
| H48 | H57 | 2.118 | 4 |
| H59 | H58 | 3.454 | 1 |
| H68 | H59 | 1.754 | 4 |
| H39 | H60 | 1.495 | 4 |
| H40 | H61 | 1.381 | 4 |
| H67 | H62 | 1.268 | |
| H30 | H63 | 0.984 | 1 |
| H31 | H64 | 0.984 | 1 |
| H32 | H65 | 0.984 | 1 |
| H45 | H67 | 2.243 | 1 |
| H46 | H68 | 2.243 | 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
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
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
