Dataset

Palmitic acid 400 MHz in CDCl3 NMR data.2d

NMR data of palmitic acid in CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with Royal Probe) (2019-10-07)

https://doi.org/10.7910/DVN/JZQ2LM, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
SMILES CCCCCCCCCCCCCCCC(=O)O
InChI Key IPCSVZSSVZVIGE-UHFFFAOYSA-N
Molecular Formula C16H32O2
Exact Mass 256.420 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s222.d1248
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1248
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
  • hexadecanoic 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 : hmbc_pfg.jxp

    Spectral Width : 13.761894815973884 , 250.19477286470737

    number of data points : 4096 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    60018539 NMRShiftDB
    PD007233 ProbesDrugs
    palmitate Atlas
    15196917 PubChem: Thomson Pharma
    57-10-3 ACToR
    116860-99-2 ACToR
    2V16EO95H1 FDA SRS
    492637 eMolecules
    26753504 eMolecules
    97710 Brenda
    517 Brenda
    30151 Brenda
    535 Brenda
    97712 Brenda
    64992 Brenda
    4529 Brenda
    45639 Brenda
    16189 Brenda
    palmitic acid DailyMed
    SCHEMBL20549353 SureChEMBL
    135369651 PubChem
    CB9388222 ChemicalBook
    ZINC000006072466 ZINC
    MTBLC15756 Metabolights
    985 PubChem
    MCULE-1361949901 Mcule
    SCHEMBL6177 SureChEMBL
    CHEMBL82293 ChEMBL
    DB03796 DrugBank
    15756 ChEBI
    PLM PDBe
    1055 Guide to Pharmacology
    C00249 KEGG Ligand
    PALMITIC ACID rxnorm
    PALMITIC ACID clinicaltrials
    HY-N0830 MedChemExpress
    PALMITIC ACID DailyMed
    DTXSID2021602 EPA CompTox Dashboard
    LMFA01010001 LipidMaps
    J1.378A Nikkaji
    YEFWEM CCDC
    50152850 BindingDB
    HMDB0000220 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.