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
    87550986 PubChem: Drugs of the Future
    C00712 KEGG Ligand
    CHEMBL8659 ChEMBL
    1054 Guide to Pharmacology
    16196 ChEBI
    OLA PDBe
    OLEIC ACID rxnorm
    OLEIC ACID DailyMed
    OLEIC ACID clinicaltrials
    HY-N1446 MedChemExpress
    DTXSID1025809 EPA CompTox Dashboard
    LMFA01030002 LipidMaps
    3400 DrugCentral
    J2.460K Nikkaji
    OLECAC CCDC
    50150484 BindingDB
    OLEATE rxnorm
    183037 Brenda
    20918 Brenda
    14750979 PubChem: Thomson Pharma
    PD011439 ProbesDrugs
    2UMI9U37CP FDA SRS
    445639 PubChem
    68412-07-7 ACToR
    476169 eMolecules
    SCHEMBL1138 SureChEMBL
    10008720 NMRShiftDB
    ZINC000006845860 ZINC
    oleic acid DailyMed
    CB7228241 ChemicalBook
    195593 Brenda
    HMDB0000207 Human Metabolome Database
    121942 Brenda
    108791 Brenda
    488 Brenda
    48915 Brenda
    380 Brenda
    34805 Brenda
    MTBLC16196 Metabolights
    The data in this table is sourced from UniChem at EBI.