Elaidic Acid (C18H34O2)
BMRB entry bmse000643
Entry DOI: doi:10.13018/BMSE000643
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000643.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000643.molAll files for
bmse000643Time Domain Data:
bmse000643.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C3 | 33.935 | 4 |
| C6 | C4 | 33.900 | 4 |
| C4 | C5 | 33.372 | 4 |
| C13 | C6 | 31.077 | 4 |
| C14 | C7 | 31.008 | 4 |
| C7 | C8 | 30.899 | 4 |
| C12 | C9 | 30.784 | 4 |
| C15 | C10 | 30.580 | 4 |
| C3 | C11 | 30.548 | 4 |
| C8 | C12 | 30.517 | 4 |
| C11 | C13 | 30.334 | 4 |
| C16 | C14 | 26.394 | 1 |
| C2 | C15 | 24.052 | 1 |
| C9 | C16 | 131.868 | 4 |
| C10 | C17 | 131.765 | 4 |
| C17 | C18 | 35.250 | 1 |
| C1 | C19 | 14.768 | 1 |
| C18 | C20 | 177.977 | 1 |
| H30 | H21 | 1.973 | 4 |
| H31 | H22 | 1.306 | 4 |
| H32 | H23 | 1.973 | 4 |
| H33 | H24 | 1.306 | 4 |
| H28 | H25 | 1.973 | 4 |
| H29 | H26 | 1.306 | 4 |
| H44 | H27 | 1.973 | 4 |
| H45 | H28 | 1.306 | 4 |
| H46 | H29 | 1.973 | 4 |
| H47 | H30 | 1.306 | 4 |
| H34 | H31 | 1.973 | 4 |
| H35 | H32 | 1.306 | 4 |
| H42 | H33 | 1.973 | 4 |
| H43 | H34 | 1.306 | 4 |
| H48 | H35 | 1.973 | 4 |
| H49 | H36 | 1.306 | 4 |
| H26 | H37 | 1.973 | 4 |
| H27 | H38 | 1.306 | 4 |
| H36 | H39 | 1.973 | 4 |
| H37 | H40 | 1.306 | 4 |
| H40 | H41 | 1.973 | 4 |
| H41 | H42 | 1.306 | 4 |
| H50 | H43 | 1.591 | 1 |
| H51 | H44 | 1.591 | 1 |
| H24 | H45 | 1.973 | 4 |
| H25 | H46 | 1.306 | 4 |
| H38 | H47 | 5.380 | 4 |
| H39 | H48 | 5.380 | 4 |
| H52 | H49 | 2.268 | 1 |
| H53 | H50 | 2.268 | 1 |
| H21 | H51 | 0.897 | 1 |
| H22 | H52 | 0.897 | 1 |
| H23 | H53 | 0.897 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000643/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000643/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000643/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000643/nmr/set01/spectra/HH_COSY.png)