Apocholic Acid (C24H38O4)

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BMRB entry bmse000733

Entry DOI: doi:10.13018/BMSE000733
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000733.str

NMR-STAR

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Structure file (mol/sdf):

bmse000733.mol

All files for

bmse000733

Time Domain Data:

bmse000733.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
C23	C5	38.240	1
C20	C6	44.727	4
C20	C6	37.052	4
C20	C6	33.760	4
C24	C7	49.314	1
C15	C8	44.727	4
C15	C8	37.052	4
C15	C8	33.760	4
C17	C9	129.605	1
C19	C10	140.927	1
C18	C11	48.969	1
C21	C12	74.523	4
C21	C12	73.649	4
C13	C13	37.208	4
C13	C13	36.445	4
C13	C13	34.688	4
C13	C13	32.123	4
C13	C13	29.697	4
C13	C13	29.582	4
C13	C13	28.772	4
C13	C13	26.947	4
C11	C14	37.208	4
C11	C14	36.445	4
C11	C14	34.688	4
C11	C14	32.123	4
C11	C14	29.697	4
C11	C14	29.582	4
C11	C14	28.772	4
C11	C14	26.947	4
C5	C15	37.208	4
C5	C15	36.445	4
C5	C15	34.688	4
C5	C15	32.123	4
C5	C15	29.697	4
C5	C15	29.582	4
C5	C15	28.772	4
C5	C15	26.947	4
C6	C16	37.208	4
C6	C16	36.445	4
C6	C16	34.688	4
C6	C16	32.123	4
C6	C16	29.697	4
C6	C16	29.582	4
C6	C16	28.772	4
C6	C16	26.947	4
C8	C17	37.208	4
C8	C17	36.445	4
C8	C17	34.688	4
C8	C17	32.123	4
C8	C17	29.697	4
C8	C17	29.582	4
C8	C17	28.772	4
C8	C17	26.947	4
C7	C18	37.208	4
C7	C18	36.445	4
C7	C18	34.688	4
C7	C18	32.123	4
C7	C18	29.697	4
C7	C18	29.582	4
C7	C18	28.772	4
C7	C18	26.947	4
C12	C19	37.208	4
C12	C19	36.445	4
C12	C19	34.688	4
C12	C19	32.123	4
C12	C19	29.697	4
C12	C19	29.582	4
C12	C19	28.772	4
C12	C19	26.947	4
C14	C20	44.727	4
C14	C20	37.052	4
C14	C20	33.760	4
C2	C21	26.444	1
C3	C22	21.968	1
C10	C23	37.208	4
C10	C23	36.445	4
C10	C23	34.688	4
C10	C23	32.123	4
C10	C23	29.697	4
C10	C23	29.582	4
C10	C23	28.772	4
C10	C23	26.947	4
C16	C24	74.523	4
C16	C24	73.649	4
C4	C25	37.208	4
C4	C25	36.445	4
C4	C25	34.688	4
C4	C25	32.123	4
C4	C25	29.697	4
C4	C25	29.582	4
C4	C25	28.772	4
C4	C25	26.947	4
C1	C26	19.613	1
C9	C27	37.208	4
C9	C27	36.445	4
C9	C27	34.688	4
C9	C27	32.123	4
C9	C27	29.697	4
C9	C27	29.582	4
C9	C27	28.772	4
C9	C27	26.947	4
C22	C28	186.362	1
H62	H29	2.549	4
H62	H29	1.803	4
H62	H29	1.415	4
H59	H30	2.549	4
H59	H30	1.803	4
H59	H30	1.415	4
H63	H32	4.056
H63	H32	3.654
H56	H33	1.803	4
H56	H33	1.415	4
H56	H33	2.202	4
H57	H34	1.803	4
H57	H34	1.415	4
H57	H34	2.202	4
H52	H35	1.803	4
H52	H35	1.415	4
H52	H35	2.202	4
H53	H36	1.803	4
H53	H36	1.415	4
H53	H36	2.202	4
H40	H37	1.803	4
H40	H37	1.415	4
H40	H37	2.202	4
H41	H38	1.803	4
H41	H38	1.415	4
H41	H38	2.202	4
H42	H39	1.803	4
H42	H39	1.415	4
H42	H39	2.202	4
H43	H40	1.803	4
H43	H40	1.415	4
H43	H40	2.202	4
H46	H41	1.803	4
H46	H41	1.415	4
H46	H41	2.202	4
H47	H42	1.803	4
H47	H42	1.415	4
H47	H42	2.202	4
H44	H43	1.803	4
H44	H43	1.415	4
H44	H43	2.202	4
H45	H44	1.803	4
H45	H44	1.415	4
H45	H44	2.202	4
H54	H45	1.803	4
H54	H45	1.415	4
H54	H45	2.202	4
H55	H46	1.803	4
H55	H46	1.415	4
H55	H46	2.202	4
H58	H47	2.549	4
H58	H47	1.803	4
H58	H47	1.415	4
H33	H48	0.792	1
H34	H49	0.792	1
H32	H50	0.792	1
H37	H51	0.861	1
H35	H52	0.861	1
H36	H53	0.861	1
H50	H54	1.803	4
H50	H54	1.415	4
H50	H54	2.202	4
H51	H55	1.803	4
H51	H55	1.415	4
H51	H55	2.202	4
H60	H56	4.056
H60	H56	3.654
H38	H57	1.803	4
H38	H57	1.415	4
H38	H57	2.202	4
H39	H58	1.803	4
H39	H58	1.415	4
H39	H58	2.202	4
H30	H60	1.011	1
H29	H61	1.011	1
H31	H62	1.011	1
H48	H64	1.803	4
H48	H64	1.415	4
H48	H64	2.202	4
H49	H65	1.803	4
H49	H65	1.415	4
H49	H65	2.202	4

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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_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: bmse000733_8.zip