Dataset

Linoleic acid 400 MHz in CDCl3 NMR data.hmbc

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.d893
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D893
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • (9Z,12Z)-octadeca-9,12-dienoic acid
    • Field Value
    Measurement Technique heteronuclear multiple bond 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 : ghmbcad_auto.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    60018537 NMRShiftDB
    14897568 PubChem: Thomson Pharma
    PD013641 ProbesDrugs
    221817 Brenda
    9KJL21T0QJ FDA SRS
    2197-37-7 ACToR
    5280450 PubChem
    80969-37-5 ACToR
    506-21-8 ACToR
    524840 eMolecules
    14245 Brenda
    84984 Brenda
    13238 Brenda
    808 Brenda
    HMDB0000673 Human Metabolome Database
    DB14104 DrugBank
    CB9125821 ChemicalBook
    208330 Brenda
    206199 Brenda
    ZINC000004474613 ZINC
    MTBLC17351 Metabolights
    8327 Brenda
    8792 Brenda
    55517 Brenda
    35229 Brenda
    175498 Brenda
    20089 Brenda
    181723 Brenda
    428 Brenda
    48907 Brenda
    30147 Brenda
    108790 Brenda
    SCHEMBL7067 SureChEMBL
    HY-N0729 MedChemExpress
    LSM-42867 LINCS
    DTXSID2025505 EPA CompTox Dashboard
    LMFA01030120 LipidMaps
    3323 DrugCentral
    J4.801A Nikkaji
    LINOLA CCDC
    22231 BindingDB
    LINOLEIC ACID DailyMed
    225329 Brenda
    228714 Brenda
    LINOLEIC ACID rxnorm
    LINOLEATE rxnorm
    LINOLEIC ACID clinicaltrials
    26755855 eMolecules
    1052 Guide to Pharmacology
    EIC PDBe
    C01595 KEGG Ligand
    17351 ChEBI
    CHEMBL267476 ChEMBL
    The data in this table is sourced from UniChem at EBI.