Dataset

Sorbic acid.hmbc

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.d1528
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1528
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	2024-04-22T15:55:07.581719
MetadataModified	2024-09-23T09:30:16.129201
MetadataPublished	2023-12-24 22:12:17

Field	Value
Measurement Technique	heteronuclear multiple bond 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 : 16 scans nuclear magnetic resonance pulse sequence : hmbcetgpl2nd.ber Spectral Width : [7.96985908992056, 200] number of data points : 4 points relaxation time measurement : 3 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.