Cholesteryl Sulfate (C27H46O4S)

View large 3D structure

BMRB entry bmse000961

Entry DOI: doi:10.13018/BMSE000961
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000961.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000961.mol

All files for

bmse000961

Time Domain Data:

bmse000961.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C27	C6	41.778	1
C24	C7	56.060	4
C24	C7	55.498	4
C22	C8	31.358	8
C25	C9	49.485	1
C23	C10	56.060	4
C23	C10	55.498	4
C16	C11	38.850	4
C16	C11	36.803	4
C16	C11	35.573	4
C16	C11	31.295	4
C16	C11	28.705	4
C16	C11	27.695	4
C16	C11	23.773	4
C16	C11	23.110	4
C16	C11	20.497	4
C26	C12	35.993	1
C12	C13	38.850	4
C12	C13	36.803	4
C12	C13	35.573	4
C12	C13	31.295	4
C12	C13	28.705	4
C12	C13	27.695	4
C12	C13	23.773	4
C12	C13	23.110	4
C12	C13	20.497	4
C14	C14	31.358	1
C11	C15	38.850	4
C11	C15	36.803	4
C11	C15	35.573	4
C11	C15	31.295	4
C11	C15	28.705	4
C11	C15	27.695	4
C11	C15	23.773	4
C11	C15	23.110	4
C11	C15	20.497	4
C10	C16	38.850	4
C10	C16	36.803	4
C10	C16	35.573	4
C10	C16	31.295	4
C10	C16	28.705	4
C10	C16	27.695	4
C10	C16	23.773	4
C10	C16	23.110	4
C10	C16	20.497	4
C19	C17	35.105	1
C5	C18	11.588	1
C20	C19	140.629	1
C15	C20	38.850	4
C15	C20	36.803	4
C15	C20	35.573	4
C15	C20	31.295	4
C15	C20	28.705	4
C15	C20	27.695	4
C15	C20	23.773	4
C15	C20	23.110	4
C15	C20	20.497	4
C9	C21	120.982	1
C4	C22	18.958	1
C17	C23	38.850	4
C17	C23	36.803	4
C17	C23	35.573	4
C17	C23	31.295	4
C17	C23	28.705	4
C17	C23	27.695	4
C17	C23	23.773	4
C17	C23	23.110	4
C17	C23	20.497	4
C13	C24	38.850	4
C13	C24	36.803	4
C13	C24	35.573	4
C13	C24	31.295	4
C13	C24	28.705	4
C13	C24	27.695	4
C13	C24	23.773	4
C13	C24	23.110	4
C13	C24	20.497	4
C8	C25	38.850	4
C8	C25	36.803	4
C8	C25	35.573	4
C8	C25	31.295	4
C8	C25	28.705	4
C8	C25	27.695	4
C8	C25	23.773	4
C8	C25	23.110	4
C8	C25	20.497	4
C21	C26	75.168	1
C3	C27	18.467	1
C6	C28	38.850	4
C6	C28	36.803	4
C6	C28	35.573	4
C6	C28	31.295	4
C6	C28	28.705	4
C6	C28	27.695	4
C6	C28	23.773	4
C6	C28	23.110	4
C6	C28	20.497	4
C7	C29	38.850	4
C7	C29	36.803	4
C7	C29	35.573	4
C7	C29	31.295	4
C7	C29	28.705	4
C7	C29	27.695	4
C7	C29	23.773	4
C7	C29	23.110	4
C7	C29	20.497	4
C18	C30	27.297	1
C1	C31	22.572	2
C1	C31	22.303	2
C2	C32	22.572	2
C2	C32	22.303	2
H76	H33	0.992	4
H76	H33	2.373	4
H76	H33	2.136	4
H76	H33	1.913	4
H76	H33	1.783	4
H76	H33	1.216	4
H76	H33	1.105	4
H76	H33	1.503	4
H76	H33	1.360	4
H74	H34	0.899	4
H77	H35	1.384	4
H75	H36	0.992	4
H75	H36	2.373	4
H75	H36	2.136	4
H75	H36	1.913	4
H75	H36	1.783	4
H75	H36	1.216	4
H75	H36	1.105	4
H75	H36	1.503	4
H75	H36	1.360	4
H67	H37	0.992	4
H67	H37	2.373	4
H67	H37	2.136	4
H67	H37	1.913	4
H67	H37	1.783	4
H67	H37	1.216	4
H67	H37	1.105	4
H67	H37	1.503	4
H67	H37	1.360	4
H68	H38	0.992	4
H68	H38	2.373	4
H68	H38	2.136	4
H68	H38	1.913	4
H68	H38	1.783	4
H68	H38	1.216	4
H68	H38	1.105	4
H68	H38	1.503	4
H68	H38	1.360	4
H59	H39	0.992	4
H59	H39	2.373	4
H59	H39	2.136	4
H59	H39	1.913	4
H59	H39	1.783	4
H59	H39	1.216	4
H59	H39	1.105	4
H59	H39	1.503	4
H59	H39	1.360	4
H60	H40	0.992	4
H60	H40	2.373	4
H60	H40	2.136	4
H60	H40	1.913	4
H60	H40	1.783	4
H60	H40	1.216	4
H60	H40	1.105	4
H60	H40	1.503	4
H60	H40	1.360	4
H63	H41	0.992	4
H63	H41	2.373	4
H63	H41	2.136	4
H63	H41	1.913	4
H63	H41	1.783	4
H63	H41	1.216	4
H63	H41	1.105	4
H63	H41	1.503	4
H63	H41	1.360	4
H64	H42	0.992	4
H64	H42	2.373	4
H64	H42	2.136	4
H64	H42	1.913	4
H64	H42	1.783	4
H64	H42	1.216	4
H64	H42	1.105	4
H64	H42	1.503	4
H64	H42	1.360	4
H57	H43	0.992	4
H57	H43	2.373	4
H57	H43	2.136	4
H57	H43	1.913	4
H57	H43	1.783	4
H57	H43	1.216	4
H57	H43	1.105	4
H57	H43	1.503	4
H57	H43	1.360	4
H58	H44	0.992	4
H58	H44	2.373	4
H58	H44	2.136	4
H58	H44	1.913	4
H58	H44	1.783	4
H58	H44	1.216	4
H58	H44	1.105	4
H58	H44	1.503	4
H58	H44	1.360	4
H55	H45	0.992	4
H55	H45	2.373	4
H55	H45	2.136	4
H55	H45	1.913	4
H55	H45	1.783	4
H55	H45	1.216	4
H55	H45	1.105	4
H55	H45	1.503	4
H55	H45	1.360	4
H56	H46	0.992	4
H56	H46	2.373	4
H56	H46	2.136	4
H56	H46	1.913	4
H56	H46	1.783	4
H56	H46	1.216	4
H56	H46	1.105	4
H56	H46	1.503	4
H56	H46	1.360	4
H72	H47	0.992	4
H72	H47	2.373	4
H72	H47	2.136	4
H72	H47	1.913	4
H72	H47	1.783	4
H72	H47	1.216	4
H72	H47	1.105	4
H72	H47	1.503	4
H72	H47	1.360	4
H47	H48	0.651	1
H46	H49	0.651	1
H45	H50	0.651	1
H65	H51	0.992	4
H65	H51	2.373	4
H65	H51	2.136	4
H65	H51	1.913	4
H65	H51	1.783	4
H65	H51	1.216	4
H65	H51	1.105	4
H65	H51	1.503	4
H65	H51	1.360	4
H66	H52	0.992	4
H66	H52	2.373	4
H66	H52	2.136	4
H66	H52	1.913	4
H66	H52	1.783	4
H66	H52	1.216	4
H66	H52	1.105	4
H66	H52	1.503	4
H66	H52	1.360	4
H54	H53	5.280	1
H43	H54	0.947	1
H42	H55	0.947	1
H44	H56	0.947	1
H69	H57	0.992	4
H69	H57	2.373	4
H69	H57	2.136	4
H69	H57	1.913	4
H69	H57	1.783	4
H69	H57	1.216	4
H69	H57	1.105	4
H69	H57	1.503	4
H69	H57	1.360	4
H70	H58	0.992	4
H70	H58	2.373	4
H70	H58	2.136	4
H70	H58	1.913	4
H70	H58	1.783	4
H70	H58	1.216	4
H70	H58	1.105	4
H70	H58	1.503	4
H70	H58	1.360	4
H61	H59	0.992	4
H61	H59	2.373	4
H61	H59	2.136	4
H61	H59	1.913	4
H61	H59	1.783	4
H61	H59	1.216	4
H61	H59	1.105	4
H61	H59	1.503	4
H61	H59	1.360	4
H62	H60	0.992	4
H62	H60	2.373	4
H62	H60	2.136	4
H62	H60	1.913	4
H62	H60	1.783	4
H62	H60	1.216	4
H62	H60	1.105	4
H62	H60	1.503	4
H62	H60	1.360	4
H52	H61	0.992	4
H52	H61	2.373	4
H52	H61	2.136	4
H52	H61	1.913	4
H52	H61	1.783	4
H52	H61	1.216	4
H52	H61	1.105	4
H52	H61	1.503	4
H52	H61	1.360	4
H53	H62	0.992	4
H53	H62	2.373	4
H53	H62	2.136	4
H53	H62	1.913	4
H53	H62	1.783	4
H53	H62	1.216	4
H53	H62	1.105	4
H53	H62	1.503	4
H53	H62	1.360	4
H73	H63	3.840	1
H39	H64	0.896	1
H40	H65	0.896	1
H41	H66	0.896	1
H48	H67	0.992	4
H48	H67	2.373	4
H48	H67	2.136	4
H48	H67	1.913	4
H48	H67	1.783	4
H48	H67	1.216	4
H48	H67	1.105	4
H48	H67	1.503	4
H48	H67	1.360	4
H49	H68	0.992	4
H49	H68	2.373	4
H49	H68	2.136	4
H49	H68	1.913	4
H49	H68	1.783	4
H49	H68	1.216	4
H49	H68	1.105	4
H49	H68	1.503	4
H49	H68	1.360	4
H50	H69	0.992	4
H50	H69	2.373	4
H50	H69	2.136	4
H50	H69	1.913	4
H50	H69	1.783	4
H50	H69	1.216	4
H50	H69	1.105	4
H50	H69	1.503	4
H50	H69	1.360	4
H51	H70	0.992	4
H51	H70	2.373	4
H51	H70	2.136	4
H51	H70	1.913	4
H51	H70	1.783	4
H51	H70	1.216	4
H51	H70	1.105	4
H51	H70	1.503	4
H51	H70	1.360	4
H71	H71	0.992	4
H71	H71	2.373	4
H71	H71	2.136	4
H71	H71	1.913	4
H71	H71	1.783	4
H71	H71	1.216	4
H71	H71	1.105	4
H71	H71	1.503	4
H71	H71	1.360	4
H35	H72	0.851	2
H35	H72	0.838	2
H38	H73	0.851	2
H38	H73	0.838	2
H37	H74	0.851	2
H37	H74	0.838	2
H36	H75	0.851	2
H36	H75	0.838	2
H34	H76	0.851	2
H34	H76	0.838	2
H33	H77	0.851	2
H33	H77	0.838	2

NMR experiments

1: 1D 1H
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000961_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

Download time domain data: bmse000961_2.zip

3: 1D 13C
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000961_3.zip

4: 1D DEPT90
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000961_4.zip

5: 1D DEPT135
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000961_5.zip

6: 2D [1H,13C]-HSQC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC

Download time domain data: bmse000961_6.zip

7: 2D [1H,13C]-HMBC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 2D [1H,13C]-HMBC

Download time domain data: bmse000961_7.zip

8: 2D [1H,1H]-COSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000961_8.zip

9: 2D [1H,13C]-HMQC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #9: 2D [1H,13C]-HMQC

Download time domain data: bmse000961_9.zip

10: 2D [1H,13C]-HSQC SW small
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small

Download time domain data: bmse000961_10.zip