Dataset

Sorbic acid.hmbc

Chemical Information

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.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
MetadataPublished 2023-12-24 22:12:17
Related Molecule
  • (2E,4E)-hexa-2,4-dienoic acid
    • 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
    SCHEMBL1647 SureChEMBL
    20036579 NMRShiftDB
    65921 Brenda
    32413 Brenda
    28087 Brenda
    109028 Brenda
    163867 Brenda
    sorbic acid DailyMed
    CB1748891 ChemicalBook
    107760 Brenda
    HMDB0029581 Human Metabolome Database
    15297063 PubChem: Thomson Pharma
    PD014431 ProbesDrugs
    110-44-1 ACToR
    22500-92-1 ACToR
    X045WJ989B FDA SRS
    490862 eMolecules
    CHEMBL250212 ChEMBL
    38358 ChEBI
    SORBIC ACID DailyMed
    POTASSIUM SORBATE rxnorm
    SORBIC ACID rxnorm
    SORBIC ACID clinicaltrials
    POTASSIUM SORBATE clinicaltrials
    HY-N0626 MedChemExpress
    ZZZNWQ CCDC
    LMFA01030100 LipidMaps
    ZINC000001558385 ZINC
    J628.002A Nikkaji
    J2.449J Nikkaji
    J394.115I Nikkaji
    254082 Brenda
    DTXSID3021277 EPA CompTox Dashboard
    643460 PubChem
    The data in this table is sourced from UniChem at EBI.