Dataset

Compound_4[Compound_4_cosy.jdx]

Chemical Information

molecular Image
InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
SMILES O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChI Key AAWZDTNXLSGCEK-WYWMIBKRSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p154.s1552.d6853
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6853
Version
Author Lisa Vuadens, Robin Huber, Laurence Marcourt, Luis-Manuel Quiros-Guerrero, Olivier Auguste Kirchhoffer, Arnaud Gaudry, Renata Campos Nogueira, Elhadji Assane Diop, Sidi Mohamed Seck, Jean-Luc Wolfender and Emerson Ferreira Queiroz
Maintainer
Language english
MetadataPublished 2025-10-14T16:12:30.000000Z
Related Molecule
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : D2O

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence : cosygpppqf

Spectral Width :

number of data points : points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
HY-N0464 MedChemExpress
MCULE-2526162099 Mcule
J9.262B Nikkaji
HMDB0003072 Human Metabolome Database
VUXRIP CCDC
50485632 BindingDB
QUINIC ACID rxnorm
15219863 PubChem: Thomson Pharma
C00296 KEGG Ligand
17521 ChEBI
QIC PDBe
CHEMBL465398 ChEMBL
MCULE-1240547998 Mcule
4952 Brenda
215861 Brenda
CB5165597 ChemicalBook
2243 Brenda
93070 Brenda
42733 Brenda
163473 Brenda
793 Brenda
ZINC000100009542 ZINC
MTBLC17521 Metabolights
70120279 NMRShiftDB
PD001962 ProbesDrugs
36413-60-2 ACToR
SCHEMBL39556 SureChEMBL
058C04BGYI FDA SRS
481365 eMolecules
The data in this table is sourced from UniChem at EBI.