ADP (C10H15N5O10P2)

ADP bmse000004 - Data bmse000935 - Data bmse000991 - Data bmst000010 - Theory

View large 3D structure

BMRB entry bmse000004

Entry DOI: doi:10.13018/BMSE000004
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich

NMR-STAR file:

bmse000004.str

NMR-STAR

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Structure file (mol/sdf):

bmse000004.mol

All files for

bmse000004

Time Domain Data:

bmse000004.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: multiple; see NMR-STAR file
Conditions: multiple; see NMR-STAR file
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C2	C1	152.561	1
C3	C2	143.325	1
C1	C3	67.451	1
C5	C4	120.905	1
C8	C5	155.905	1
C9	C6	151.138	1
C4	C7	86.688	1
C6	C8	73.036	1
C7	C9	77.32	1
C10	C10	90.075	1
H30	H28	8.187	1
H31	H29	8.475	1
H28	H30	4.217	1
H29	H31	4.217	1
H32	H32	4.41	1
H33	H33	4.533	1
H34	H34	4.718	1
H35	H35	6.082	1

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: bmse000004_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: bmse000004_2.zip

3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_3.zip

4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000004_4.zip

5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_5.zip

6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_6.zip

7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_7.zip

8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000004_8.zip

9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000004_9.zip

10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #10: 2D [1H,1H]-COSY

Download time domain data: bmse000004_10.zip

11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_11.zip

12: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #12: 1D 1H, 0.5 mM

Download time domain data: bmse000004_12.zip

13: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #13: 1D 1H, 2.0 mM

Download time domain data: bmse000004_13.zip

14: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_14.zip

15: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #15: 2D [1H,1H]-TOCSY

Download time domain data: bmse000004_15.zip

16: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_16.zip

17: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_17.zip

18: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_18.zip

19: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #19: 2D [1H,13C]-HSQC

Download time domain data: bmse000004_19.zip

20: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #20: 2D [1H,13C]-HMBC

Download time domain data: bmse000004_20.zip

21: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #21: 2D [1H,1H]-COSY

Download time domain data: bmse000004_21.zip

22: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.64
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000004_22.zip