ATP (C10H16N5O13P3)

ATP bmse000006 - Data bmse000854 - Data bmse000993 - Data bmst000033 - Theory

View large 3D structure

BMRB entry bmse000006

Entry DOI: doi:10.13018/BMSE000006
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich

NMR-STAR file:

bmse000006.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000006.mol

All files for

bmse000006

Time Domain Data:

bmse000006.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: multiple; see NMR-STAR file
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C2	C1	155.370	1
C3	C2	142.515	1
C1	C3	67.854	1
C1	C3	67.816	1
C5	C4	121.080	1
C8	C5	158.037	1
C9	C6	151.537	1
C4	C7	86.618	1
C4	C7	86.551	1
C6	C8	72.912	1
C7	C9	77.042	1
C10	C10	89.538	1
H34	H32	8.122	1
H35	H33	8.492	1
H32	H34	4.290	1
H33	H35	4.290	1
H36	H36	4.426	1
H37	H37	4.639	1
H38	H38	4.795	1
H39	H39	6.104	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: bmse000006_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: bmse000006_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: bmse000006_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: bmse000006_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: bmse000006_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: bmse000006_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: bmse000006_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: bmse000006_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: bmse000006_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: bmse000006_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

Spectrum for experiment #11: 2D [1H,13C]-HSQC SW small

Download time domain data: bmse000006_11.zip

12: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000006_12.zip

13: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000006_13.zip

14: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000006_14.zip

15: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000006_15.zip

16: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000006_16.zip

17: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000006_17.zip

18: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000006_18.zip

19: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000006_19.zip

20: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000006_20.zip

21: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000006_21.zip

22: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 4.13
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000006_22.zip