Cholic Acid (C24H40O5)

Cholic Acid bmse000650 - Data

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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.str

NMR-STAR

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Structure file (mol/sdf):

bmse000650.mol

All files for

bmse000650

Time Domain Data:

bmse000650.zip

Sample 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

Download time domain data: bmse000650_1.zip

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

Download time domain data: bmse000650_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000650_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000650_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000650_5.zip

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

Download time domain data: bmse000650_6.zip

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

Download time domain data: bmse000650_7.zip

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

Download time domain data: bmse000650_8.zip