BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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2,3-Diphospho-D-glyceric Acid (C3 H8 O10 P2)

Natural Isotopic formula weight: 266.0371420000

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bmse000002 Data

Entry STAR file: bmse000002.str
NMR-STAR interactive viewer
Time Domain Data: bmse000002.zip
BMRB Entry DOI: doi:10.13018/BMSE000002
Mol file: bmse000002.mol

2,3-Diphospho-D-glyceric acid(penta)cyclohexyl-ammonium salt
Source:   sigma/aldrich
Solvent:   100 % D2O
Buffer:   50 mM sodium phosphate
Cytocide:   500 µM sodium azide
Reference:   500 µM DSS

Concentration and pH are given with spectrum
Spectrometer: Bruker DMX - 500 MHz

Data Source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich.

View the GISSMO record for this entry.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773

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Experimental Data:

1D 1H, 0.5 mM

Concentration: 0.5 mM
temperature: 298 K
pH: 7.4
1D 1H, 0.5 mM, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_1.zip
View Spectral peak list

1D 1H, 2.0 mM

Concentration: 2.0 mM
temperature: 298 K
pH: 7.4
1D 1H, 2.0 mM, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_2.zip
View Spectral peak list

1D 1H

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D 1H, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_3.zip
View Spectral peak list

2D [1H,1H]-TOCSY

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,1H]-TOCSY, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_4.zip

1D 13C

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D 13C, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_5.zip
View Spectral peak list

1D DEPT90

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D DEPT90, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_6.zip
View Spectral peak list

1D DEPT135

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D DEPT135, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_7.zip
View Spectral peak list

2D [1H,13C]-HSQC

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HSQC, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_8.zip
View Spectral peak list

2D [1H,13C]-HMBC

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HMBC, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_9.zip

2D [1H,1H]-COSY

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,1H]-COSY, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_10.zip

2D [1H,13C]-HSQC SW small

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HSQC SW small, 7.4 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_11.zip

1D 1H

Concentration: 100 mM
temperature: 298 K
pH: 9.01
1D 1H, 9.01 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_12.zip

2D [1H,1H]-TOCSY

Concentration: 100 mM
temperature: 298 K
pH: 9.01
2D [1H,1H]-TOCSY, 9.01 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_13.zip

1D 13C

Concentration: 100 mM
temperature: 298 K
pH: 9.01
1D 13C, 9.01 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_14.zip

1D DEPT90

Concentration: 100 mM
temperature: 298 K
pH: 9.01
1D DEPT90, 9.01 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_15.zip

1D DEPT135

Concentration: 100 mM
temperature: 298 K
pH: 9.01
1D DEPT135, 9.01 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_16.zip

2D [1H,13C]-HSQC

Concentration: 100 mM
temperature: 298 K
pH: 9.01
2D [1H,13C]-HSQC, 9.01 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_17.zip

2D [1H,13C]-HMBC

Concentration: 100 mM
temperature: 298 K
pH: 9.01
2D [1H,13C]-HMBC, 9.01 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_18.zip

2D [1H,1H]-COSY

Concentration: 100 mM
temperature: 298 K
pH: 9.01
2D [1H,1H]-COSY, 9.01 spectrum for 2,3-Diphospho-D-glyceric acid
Download data directory: bmse000002_19.zip