Dataset

Parasorbic acid[1]

This dataset contains NMR spectra obtained for the sample containing Parasorbic acid

Chemical Information

molecular Image

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

Parasorbic acid[1]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p43.s1298.d5660
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5660
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
MetadataPublished	2025-08-31T13:58:17.000000Z
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : acquisition nucleus : NMR spectrum by dimensionality : NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : number of data points : points relaxation time measurement : seconds

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