Dataset

Palmitic acid 400 MHz in CDCl3 NMR data[PalmiticAcid_2990ug200uL_CDCl3_COSY_400MHz_JDX.jdx]

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.d1250
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1250
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
  • hexadecanoic acid
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CHLOROFORM-D

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

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB03796 drugbank
    CHEBI:15756 chebi
    LMFA01010001 lipidmaps
    FAT rcsb_pdb
    PLM rcsb_pdb
    CHEMBL82293 chembl
    20549353 surechembl
    6177 surechembl
    135369651 pubchem
    985 pubchem
    2V16EO95H1 fdasrs
    1055 gtopdb
    PD007233 probes_and_drugs
    YEFWEM CCDC
    16189 brenda
    180140 brenda
    180141 brenda
    30151 brenda
    4529 brenda
    45639 brenda
    517 brenda
    535 brenda
    64992 brenda
    97710 brenda
    97712 brenda
    HMDB0000220 hmdb
    399811 bindingdb
    399817 bindingdb
    399823 bindingdb
    50182508 bindingdb
    50182515 bindingdb
    50281081 bindingdb
    50281089 bindingdb
    50281119 bindingdb
    50281124 bindingdb
    50355856 bindingdb
    50386311 bindingdb
    50386321 bindingdb
    50805261 bindingdb
    51002499 bindingdb
    51131539 bindingdb
    51131559 bindingdb
    51136938 bindingdb
    51156307 bindingdb
    51188917 bindingdb
    51188950 bindingdb
    51188961 bindingdb
    51337988 bindingdb
    51383157 bindingdb
    51529123 bindingdb
    51529149 bindingdb
    51529156 bindingdb
    Molport-001-780-241 molport
    The data in this table is sourced from UniChem at EBI.