Cholesteryl Palmitate (C43H76O2)
BMRB entry bmse000544
Entry DOI: doi:10.13018/BMSE000544
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000544.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000544.molAll files for
bmse000544Time Domain Data:
bmse000544.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C43 | C3 | 45.031 | 1 |
| C39 | C4 | 59.405 | 1 |
| C37 | C5 | 34.620 | 1 |
| C40 | C6 | 52.750 | 1 |
| C38 | C7 | 58.850 | 1 |
| C31 | C8 | 42.450 | 4 |
| C42 | C9 | 39.312 | 1 |
| C27 | C10 | 42.245 | 4 |
| C29 | C11 | 39.723 | 4 |
| C26 | C12 | 38.908 | 4 |
| C25 | C13 | 34.620 | 4 |
| C34 | C14 | 38.521 | 1 |
| C6 | C15 | 14.577 | 1 |
| C35 | C16 | 142.435 | 1 |
| C30 | C17 | 32.427 | 4 |
| C24 | C18 | 125.304 | 1 |
| C5 | C19 | 22.043 | 1 |
| C32 | C20 | 40.882 | 1 |
| C28 | C21 | 32.195 | 4 |
| C22 | C22 | 32.109 | 4 |
| C36 | C23 | 76.398 | 1 |
| C4 | C24 | 21.433 | 1 |
| C20 | C25 | 31.991 | 4 |
| C21 | C26 | 31.842 | 4 |
| C33 | C27 | 30.740 | 1 |
| C41 | C28 | 176.074 | 1 |
| C23 | C29 | 37.445 | 1 |
| C2 | C30 | 25.548 | 2 |
| C3 | C31 | 25.292 | 2 |
| C19 | C32 | 30.957 | 4 |
| C18 | C33 | 30.538 | 4 |
| C17 | C34 | 27.797 | 4 |
| C16 | C35 | 27.006 | 4 |
| C15 | C36 | 26.554 | 4 |
| C14 | C37 | 25.430 | 4 |
| C13 | C38 | 23.754 | 4 |
| C12 | C39 | 42.450 | 4 |
| C11 | C40 | 42.245 | 4 |
| C10 | C41 | 39.723 | 4 |
| C9 | C42 | 38.908 | 4 |
| C8 | C43 | 34.620 | 4 |
| C7 | C44 | 32.427 | 4 |
| C1 | C45 | 16.856 | 1 |
| H120 | H46 | 1.992 | 4 |
| H118 | H47 | 1.847 | 4 |
| H121 | H48 | 1.519 | 4 |
| H119 | H49 | 1.257 | 4 |
| H111 | H50 | 1.124 | 4 |
| H112 | H51 | 1.992 | 4 |
| H103 | H52 | 1.847 | 4 |
| H104 | H53 | 1.519 | 4 |
| H107 | H54 | 1.257 | 4 |
| H108 | H55 | 1.124 | 4 |
| H101 | H56 | 1.992 | 4 |
| H102 | H57 | 1.847 | 4 |
| H99 | H58 | 1.519 | 4 |
| H100 | H59 | 1.257 | 4 |
| H116 | H60 | 1.124 | 4 |
| H61 | H61 | 0.680 | 1 |
| H62 | H62 | 0.680 | 1 |
| H63 | H63 | 0.680 | 1 |
| H109 | H64 | 1.992 | 4 |
| H110 | H65 | 1.847 | 4 |
| H98 | H66 | 5.374 | 1 |
| H58 | H67 | 1.023 | 1 |
| H60 | H68 | 1.023 | 1 |
| H59 | H69 | 1.023 | 1 |
| H113 | H70 | 2.312 | 1 |
| H114 | H71 | 2.312 | 1 |
| H105 | H72 | 1.519 | 4 |
| H106 | H73 | 1.257 | 4 |
| H94 | H74 | 1.124 | 4 |
| H95 | H75 | 1.992 | 4 |
| H117 | H76 | 4.618 | 1 |
| H55 | H77 | 0.897 | 4 |
| H56 | H78 | 0.897 | 4 |
| H57 | H79 | 0.897 | 4 |
| H90 | H80 | 1.847 | 4 |
| H91 | H81 | 1.519 | 4 |
| H92 | H82 | 1.257 | 4 |
| H93 | H83 | 1.124 | 4 |
| H115 | H84 | 1.992 | 4 |
| H96 | H85 | 2.267 | 1 |
| H97 | H86 | 2.267 | 1 |
| H51 | H87 | 0.897 | 4 |
| H50 | H88 | 0.897 | 4 |
| H49 | H89 | 0.897 | 4 |
| H54 | H90 | 1.847 | 4 |
| H53 | H91 | 1.519 | 4 |
| H52 | H92 | 1.257 | 4 |
| H88 | H93 | 1.124 | 4 |
| H89 | H94 | 1.992 | 4 |
| H86 | H95 | 1.847 | 4 |
| H87 | H96 | 1.519 | 4 |
| H84 | H97 | 1.257 | 4 |
| H85 | H98 | 1.124 | 4 |
| H82 | H99 | 1.992 | 4 |
| H83 | H100 | 1.847 | 4 |
| H80 | H101 | 1.519 | 4 |
| H81 | H102 | 1.257 | 4 |
| H78 | H103 | 1.124 | 4 |
| H79 | H104 | 1.992 | 4 |
| H76 | H105 | 1.847 | 4 |
| H77 | H106 | 1.519 | 4 |
| H74 | H107 | 1.257 | 4 |
| H75 | H108 | 1.124 | 4 |
| H72 | H109 | 1.992 | 4 |
| H73 | H110 | 1.847 | 4 |
| H70 | H111 | 1.519 | 4 |
| H71 | H112 | 1.257 | 4 |
| H68 | H113 | 1.124 | 4 |
| H69 | H114 | 1.992 | 4 |
| H66 | H115 | 1.847 | 4 |
| H67 | H116 | 1.519 | 4 |
| H64 | H117 | 1.257 | 4 |
| H65 | H118 | 1.124 | 4 |
| H46 | H119 | 0.897 | 4 |
| H47 | H120 | 0.897 | 4 |
| H48 | H121 | 0.897 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000544/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000544/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000544/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000544/nmr/set01/spectra/HH_COSY.png)