Dataset

Sorbic acid.hsqc

Chemical Info

molecular Image
InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
SMILES C/C=C/C=C/C(=O)O
InChI Key WSWCOQWTEOXDQX-MQQKCMAXSA-N
Molecular Formula C6H8O2
Exact Mass 112.130 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p43.s263.d1532
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1532
Version
Author Christoph Selg, David Geißler, Prof. Dr. Dieter Sicker, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataCreated 2024-04-22T15:55:40.850884
MetadataModified 2024-09-23T09:30:22.952379
MetadataPublished 2023-12-24 22:12:17
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

Temperature : 298 K

magnetic field strength : 16.444844184625595 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqcedetgpsisp

Spectral Width : [7.96985908992056, 160.006540030838]

number of data points : 6 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
CHEMBL250212 ChEMBL
38358 ChEBI
POTASSIUM SORBATE rxnorm
254082 Brenda
ZZZNWQ CCDC
SORBIC ACID DailyMed
J2.449J Nikkaji
HY-N0626 MedChemExpress
LMFA01030100 LipidMaps
SORBIC ACID rxnorm
J394.115I Nikkaji
DTXSID3021277 EPA CompTox Dashboard
J628.002A Nikkaji
POTASSIUM SORBATE clinicaltrials
SORBIC ACID clinicaltrials
SCHEMBL1647 SureChEMBL
ZINC000001558385 ZINC
15297063 PubChem: Thomson Pharma
110-44-1 ACToR
22500-92-1 ACToR
X045WJ989B FDA SRS
PD014431 ProbesDrugs
109028 Brenda
HMDB0029581 Human Metabolome Database
sorbic acid DailyMed
CB1748891 ChemicalBook
643460 PubChem
107760 Brenda
163867 Brenda
65921 Brenda
32413 Brenda
28087 Brenda
20036579 NMRShiftDB
490862 eMolecules
The data in this table is sourced from UniChem at EBI.