Dataset

Compound_4[Compound_4_1h.jdx]

Chemical Information

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

• Compound_4[Compound_4_1h.jdx]HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p154.s1552.d6852
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6852
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	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : number of data points : 65536 points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
CHEBI:17521	chebi
QIC	rcsb_pdb
CHEMBL465398	chembl
39556	surechembl
058C04BGYI	fdasrs
PD001962	probes_and_drugs
VUXRIP	CCDC
163473	brenda
188215	brenda
215861	brenda
2243	brenda
277667	brenda
279205	brenda
42733	brenda
4952	brenda
793	brenda
93070	brenda
HMDB0003072	hmdb
51180811	bindingdb
Molport-001-742-493	molport
The data in this table is sourced from UniChem at EBI.