Alpha-Ketoglutaric Acid (C5H6O5)

Alpha-Ketoglutaric Acid bmse000064 - Data bmse000801 - Data bmse000937 - Data bmst000298 - Theory

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BMRB entry bmse000064

Entry DOI: doi:10.13018/BMSE000064
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000064.str

NMR-STAR

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Structure file (mol/sdf):

bmse000064.mol

All files for

bmse000064

Time Domain Data:

bmse000064.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: 7.4
Spectrometer: multiple; see NMR-STAR file

Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	C7	38.573	4
C1	C7	33.325	4
C2	C8	38.573	4
C2	C8	33.325	4
H11	H11	2.996	4
H11	H11	2.428	4
H12	H12	2.996	4
H12	H12	2.428	4
H13	H13	2.996	4
H13	H13	2.428	4
H14	H14	2.996	4
H14	H14	2.428	4

NMR experiments

1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #1: 1D 1H, 0.5 mM

Download time domain data: bmse000064_1.zip

2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 1D 1H, 2.0 mM

Download time domain data: bmse000064_2.zip

3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000064_3.zip

4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #4: 2D [1H,1H]-TOCSY

Download time domain data: bmse000064_4.zip

5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000064_5.zip

6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000064_6.zip

7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000064_7.zip

8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #8: 2D [1H,13C]-HSQC

Download time domain data: bmse000064_8.zip