Acetyl-L-carnitine (C9H17NO4)
BMRB entry bmse000464
Entry DOI: doi:10.13018/BMSE000464
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000464.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000464.molAll files for
bmse000464Time Domain Data:
bmse000464.zipView the GISSMO record for this entry.
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 |
|---|---|---|---|
| C6 | C6 | 70.848 | 1 |
| C8 | C7 | 69.582 | 1 |
| C2 | C8 | 56.514 | 1 |
| C3 | C9 | 56.514 | 1 |
| C4 | C10 | 56.514 | 1 |
| C5 | C11 | 42.91 | 1 |
| C9 | C12 | 179.356 | 1 |
| C7 | C13 | 175.47 | 1 |
| C1 | C14 | 23.308 | 1 |
| H29 | H15 | 3.845 | 2 |
| H30 | H16 | 3.597 | 2 |
| H31 | H17 | 5.594 | 1 |
| H20 | H18 | 3.183 | 1 |
| H18 | H19 | 3.183 | 1 |
| H19 | H20 | 3.183 | 1 |
| H23 | H21 | 3.183 | 1 |
| H21 | H22 | 3.183 | 1 |
| H22 | H23 | 3.183 | 1 |
| H25 | H24 | 3.183 | 1 |
| H24 | H25 | 3.183 | 1 |
| H26 | H26 | 3.183 | 1 |
| H27 | H27 | 2.632 | 2 |
| H28 | H28 | 2.492 | 2 |
| H16 | H29 | 2.129 | 1 |
| H15 | H30 | 2.129 | 1 |
| H17 | H31 | 2.129 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
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](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000464/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
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](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000464/nmr/set01/spectra/1H_13C_HSQC.png)
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](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000464/nmr/set01/spectra/1H_13C_HMBC.png)