Dataset

Outreach_std_oleic_acid_05312024[2]

This dataset contains NMR spectra obtained for the sample -Outreach_std_oleic_acid_05312024 date: 2024-05-31T20:51:24.000Z isFt: false name: Outreach_std_oleic_acid_05312024/2 phc0: 83.4302 phc1: 7.928652 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.149 spectrumSize: 65536 baseFrequency: 299.962 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
SMILES CCCCCCCC/C=C\CCCCCCCC(=O)O
InChI Key ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Molecular Formula C18H34O2
Exact Mass 282.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s667.d3375
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3375
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • (Z)-octadec-9-enoic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

    Temperature : 298.149 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 15.9865837913851

    number of data points : 1 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:16196 chebi
    LMFA01030002 lipidmaps
    OLA rcsb_pdb
    OLI rcsb_pdb
    CHEMBL8659 chembl
    1138 surechembl
    445639 pubchem
    2UMI9U37CP fdasrs
    PD011439 probes_and_drugs
    OLECAC CCDC
    108791 brenda
    121942 brenda
    183037 brenda
    186131 brenda
    195593 brenda
    202740 brenda
    20918 brenda
    34805 brenda
    380 brenda
    488 brenda
    48915 brenda
    OLA pdbe
    HMDB0000207 hmdb
    Molport-001-788-274 molport
    3400 drugcentral
    50150484 bindingdb
    The data in this table is sourced from UniChem at EBI.