Dataset

Parasorbic acid.aptjmod

Chemical Info

InChI	InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3
SMILES	CC1CC=CC(=O)O1
InChI Key	DYNKRGCMLGUEMN-UHFFFAOYSA-N
Molecular Formula	C6H8O2
Exact Mass	112.130 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p43.s262.d1525
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1525
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	2024-04-22T15:55:20.537597
MetadataModified	2024-09-23T09:30:21.859708
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 : 199.975586987402 number of data points : 2 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
15910294	PubChem: Thomson Pharma
PD085641	ProbesDrugs
SCHEMBL979332	SureChEMBL
J79.447C	Nikkaji
MolPort-044-754-099	MolPort
60002034	NMRShiftDB
HMDB0301801	Human Metabolome Database
24869	PubChem
The data in this table is sourced from UniChem at EBI.