Dataset

Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_HSQC_400MHz_JDX.jdx]

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

https://doi.org/10.7910/DVN/X5B0OI, Harvard Dataverse, V1

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.p33.s212.d1123
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1123
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
  • (Z)-octadec-9-enoic acid
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CHLOROFORM-D

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

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : 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
    DTXSID1025809 comptox
    NCT00059254 clinicaltrials
    NCT00638196 clinicaltrials
    NCT01661764 clinicaltrials
    NCT01674946 clinicaltrials
    Molport-001-788-274 molport
    3400 drugcentral
    50150484 bindingdb
    The data in this table is sourced from UniChem at EBI.