Dataset

Oleic acid 400 MHz in CDCl3 NMR data.2d

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 Info

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
MetadataCreated 2024-04-22T17:01:09.580220
MetadataModified 2025-02-03T16:42:15.864083
MetadataPublished 2023-12-21 14:26:13
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

    irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz

    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
    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.