Dataset

SI_Outreach_std_REAL_oleic_acid_05312024[1]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_std_REAL_oleic_acid_05312024 date: 2024-05-31T22:18:50.000Z isFt: false name: SI_Outreach_std_REAL_oleic_acid_05312024/1 phc0: 0 phc1: 0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1495 spectrumSize: 65536 baseFrequency: 500.13 digitalFilter: 67.9862518310547 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 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.s665.d3373
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3373
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 : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1495 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.9946778845251

    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
    HMDB0000207 hmdb
    124418 bindingdb
    1515562 bindingdb
    50117837 bindingdb
    50117843 bindingdb
    50182506 bindingdb
    50182513 bindingdb
    50219707 bindingdb
    50344618 bindingdb
    50386343 bindingdb
    50386374 bindingdb
    50509748 bindingdb
    50544829 bindingdb
    50580146 bindingdb
    50821650 bindingdb
    50821654 bindingdb
    50821659 bindingdb
    50874441 bindingdb
    50874447 bindingdb
    50874448 bindingdb
    50874449 bindingdb
    50877634 bindingdb
    51017265 bindingdb
    51017697 bindingdb
    51131508 bindingdb
    51131578 bindingdb
    51185524 bindingdb
    51188915 bindingdb
    51188945 bindingdb
    51188946 bindingdb
    51337990 bindingdb
    51485465 bindingdb
    51497859 bindingdb
    Molport-001-788-274 molport
    3400 drugcentral
    The data in this table is sourced from UniChem at EBI.