Dataset

Sorbic acid.aptjmod

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

Field	Value
DOI	10.57992/nmrxiv.p43.s263.d1527
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1527
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	2024-04-22T15:55:12.661630
MetadataModified	2024-09-23T09:30:17.281723
MetadataPublished	2023-12-24 22:12:17

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K magnetic field strength : 16.441341131547752 Tesla number of scans : 4096 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 199.973587449481 number of data points : 2 points relaxation time measurement : 2 seconds

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