BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Choline (C5 H14 N O +)

Natural Isotopic formula weight: 104.1702114201

View large 3D structure

bmse000953 Data

Entry STAR file: bmse000953.str
NMR-STAR interactive viewer
Mol file: bmse000953.mol
All files for bmse000953
Time Domain Data: bmse000953.zip
BMRB Entry DOI: doi:10.13018/BMSE000953

Choline
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 - 600 MHz

Data Source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley.

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

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D 1H, 7.4 spectrum for Choline
Download time domain data: bmse000953_1.zip

2D [1H,1H]-TOCSY

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,1H]-TOCSY, 7.4 spectrum for Choline
Download time domain data: bmse000953_2.zip

1D DEPT90

Concentration: 100 mM
temperature: 298 K
pH: 7.4
Download time domain data: bmse000953_3.zip

1D DEPT135

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D DEPT135, 7.4 spectrum for Choline
Download time domain data: bmse000953_4.zip

2D [1H,13C]-HSQC

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HSQC, 7.4 spectrum for Choline
Download time domain data: bmse000953_5.zip

2D [1H,13C]-HMBC

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HMBC, 7.4 spectrum for Choline
Download time domain data: bmse000953_6.zip

2D [1H,1H]-COSY

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,1H]-COSY, 7.4 spectrum for Choline
Download time domain data: bmse000953_7.zip

2D [1H,13C]-HMQC

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HMQC, 7.4 spectrum for Choline
Download time domain data: bmse000953_8.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 Choline
Download time domain data: bmse000953_9.zip