Dataset

Oleic acid 400 MHz in CDCl3 NMR data[OleicAcid_2820ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]

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.d1130
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1130
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 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width : [13.761894815973884, 170.1050644511075]

    number of data points : 4096 points

    relaxation time measurement : 1.5 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.