Dataset

Linoleic acid 400 MHz in CDCl3 NMR data[LinoleicAcid_4462ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]

NMR data for linoleic acid contains: 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz in CDCl3 (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/UL7UJP, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
SMILES CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChI Key OYHQOLUKZRVURQ-HZJYTTRNSA-N
Molecular Formula C18H32O2
Exact Mass 280.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s194.d899
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D899
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • (9Z,12Z)-octadeca-9,12-dienoic acid
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 3448

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

    Spectral Width : [18.74521883806515, 170.1050644511075]

    number of data points : 1024 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB14104 drugbank
    CHEBI:17351 chebi
    LMFA01030120 lipidmaps
    EIC rcsb_pdb
    CHEMBL267476 chembl
    7067 surechembl
    5280450 pubchem
    9KJL21T0QJ fdasrs
    PD013641 probes_and_drugs
    LINOLA CCDC
    108790 brenda
    13238 brenda
    14245 brenda
    175498 brenda
    181723 brenda
    182926 brenda
    182927 brenda
    182928 brenda
    182929 brenda
    20089 brenda
    206199 brenda
    208330 brenda
    221817 brenda
    225329 brenda
    228714 brenda
    265837 brenda
    30147 brenda
    35229 brenda
    428 brenda
    48907 brenda
    55517 brenda
    808 brenda
    8327 brenda
    84984 brenda
    8792 brenda
    HMDB0000673 hmdb
    Molport-001-788-459 molport
    3323 drugcentral
    22231 bindingdb
    The data in this table is sourced from UniChem at EBI.