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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3,4-Dihydroxybenzoic Acid (C7 H6 O4)

Natural Isotopic formula weight: 154.12014

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bmse000328 Data

Entry STAR file: bmse000328.str
NMR-STAR interactive viewer
Mol file: bmse000328.mol
All files for bmse000328
Time Domain Data: bmse000328.zip
BMRB Entry DOI: doi:10.13018/BMSE000328

3,4-Dihydroxybenzoic acid
Source:   Sigma .
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 - Qiu . Cui ., Ian . Lewis ., 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 3,4-Dihydroxybenzoic acid
Download data directory: bmse000328_1.zip

2D [1H,1H]-TOCSY

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,1H]-TOCSY, 7.4 spectrum for 3,4-Dihydroxybenzoic acid
Download data directory: bmse000328_2.zip

1D 13C

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D 13C, 7.4 spectrum for 3,4-Dihydroxybenzoic acid
Download data directory: bmse000328_3.zip

1D DEPT90

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D DEPT90, 7.4 spectrum for 3,4-Dihydroxybenzoic acid
Download data directory: bmse000328_4.zip

1D DEPT135

Concentration: 100 mM
temperature: 298 K
pH: 7.4
1D DEPT135, 7.4 spectrum for 3,4-Dihydroxybenzoic acid
Download data directory: bmse000328_5.zip

2D [1H,13C]-HSQC

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HSQC, 7.4 spectrum for 3,4-Dihydroxybenzoic acid
Download data directory: bmse000328_6.zip

2D [1H,13C]-HMBC

Concentration: 100 mM
temperature: 298 K
pH: 7.4
2D [1H,13C]-HMBC, 7.4 spectrum for 3,4-Dihydroxybenzoic acid
Download data directory: bmse000328_7.zip