Dataset

malic acid[901]

This dataset contains NMR spectra obtained for the sample -malic acid Nucleus: 1H NMR Solvent: D2O NMR Probe: 5 mm SEI 1H/D-13C Z-GRD Z8441/0006 NMR Pulse Sequence: 1d Temperature: 300 Observed Frequency: 200.3 Magnetic Field Strength: 4.704364995625244 Number of Scans: 32 NMR Pulse Sequence: zg30 Spectral Width: 20.6642400767389 Number of Data Points: 65536 Relaxation Delay: 3 Observed Frequency: 200.301236934493 Nucleus: 1H,13C NMR Solvent: D2O NMR Probe: 5 mm PADUL 13C-1H/D Z-GRD Z565301/0001 NMR Pulse Sequence: hsqc Temperature: 297.8686 Observed Frequency: 250.13,62.895239 Magnetic Field Strength: 5.874702028735606 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsi2 Spectral Width: 4.00431399074825,40 Number of Data Points: 1024,256 Relaxation Delay: 1.5 Observed Frequency: 250.130875455,62.89838376195 Nucleus: 13C NMR Solvent: D2O NMR Probe: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8490/0015 NMR Pulse Sequence: 1d Temperature: 296.03 Observed Frequency: 62.895239 Magnetic Field Strength: 5.873807320562954 Number of Scans: 32768 NMR Pulse Sequence: zgdc Spectral Width: 239.425677416285 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 62.9015280498526 Nucleus: 13C NMR Solvent: D2O NMR Probe: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8490/0015 NMR Pulse Sequence: 1d Temperature: 295.2129 Observed Frequency: 62.895239 Magnetic Field Strength: 5.873807320562954 Number of Scans: 16384 NMR Pulse Sequence: zggd Spectral Width: 239.425677416285 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 62.9015280498526 Nucleus: 1H,13C NMR Solvent: D2O NMR Probe: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8490/0015 NMR Pulse Sequence: hmbc Temperature: 295.6214 Observed Frequency: 250.13,62.895239 Magnetic Field Strength: 5.874702028735606 Number of Scans: 2 NMR Pulse Sequence: hmbcacgplpqf Spectral Width: 4.00431399074823,160 Number of Data Points: 2048,1708 Relaxation Delay: 0.5 Observed Frequency: 250.130875455,62.901843000095 Nucleus: 1H NMR Solvent: D2O NMR Probe: Z117770_0005 (CP TCI 900S6 H-C/N-D-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9975 Observed Frequency: 900.13 Magnetic Field Strength: 21.140988834309287 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 3.99621133866695 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 900.133150455

Chemical Information

molecular Image
InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
SMILES O=C(O)CC(O)C(=O)O
InChI Key BJEPYKJPYRNKOW-UHFFFAOYSA-N
Molecular Formula C4H6O5
Exact Mass 134.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p133.s1363.d6014
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6014
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-20T19:34:11.000000Z
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : D2O

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : Z117770_0005 (CP TCI 900S6 H-C/N-D-05 Z)

Temperature : 297.9975 K

magnetic field strength : 21.140988834309287 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 3.99621133866695

number of data points : 65536 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
CB4220794 ChemicalBook
92495 BindingDB
MALATE rxnorm
COFRUK CCDC
J3.091K Nikkaji
DTXSID0027640 EPA CompTox Dashboard
817L1N4CKP FDA SRS
MALIC ACID clinicaltrials
HY-Y1311 MedChemExpress
L-MALIC ACID clinicaltrials
MALIC ACID DailyMed
MALIC ACID rxnorm
CHEMBL1455497 ChEMBL
C03668 KEGG Ligand
2480 Guide to Pharmacology
6650 ChEBI
C00711 KEGG Ligand
105573 Brenda
DB12751 DrugBank
15837 Brenda
283 Brenda
29969 Brenda
malic acid DailyMed
CB7220795 ChemicalBook
MTBLC6650 Metabolights
15742 Brenda
10016805 NMRShiftDB
SCHEMBL856 SureChEMBL
MCULE-5852208511 Mcule
MCULE-9924961830 Mcule
20130941 PubChem
PD013753 ProbesDrugs
78644-42-5 ACToR
124501-05-9 ACToR
6915-15-7 ACToR
97-67-6 ACToR
41308-42-3 ACToR
15297268 PubChem: Thomson Pharma
15219021 PubChem: Thomson Pharma
525 PubChem
475037 eMolecules
The data in this table is sourced from UniChem at EBI.