Dataset

Citric acid, 77-92-9[7]

Citric acid, 77-92-9

Chemical Information

molecular Image
InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
SMILES O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key KRKNYBCHXYNGOX-UHFFFAOYSA-N
Molecular Formula C6H8O7
Exact Mass 192.120 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p12.s76.d443
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D443
Version
Author Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language english
MetadataPublished 2022-11-09T09:57:24.000000Z
Related Molecule
  • 2-hydroxypropane-1,2,3-tricarboxylic acid
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z119470/0029

    Temperature : 299.9591 K

    magnetic field strength : 11.749169218428053 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : [6.99927697224392, 229.741377113779]

    number of data points : 10 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB04272 drugbank
    CHEBI:30769 chebi
    CIT rcsb_pdb
    CHEMBL1261 chembl
    445486 surechembl
    475574 surechembl
    842 surechembl
    19782904 pubchem
    311 pubchem
    88113319 pubchem
    XF417D3PSL fdasrs
    2478 gtopdb
    PD008874 probes_and_drugs
    CITRAC CCDC
    110131 brenda
    131 brenda
    1714 brenda
    54493 brenda
    HMDB0000094 hmdb
    205679 bindingdb
    205930 bindingdb
    207054 bindingdb
    26788 bindingdb
    50337880 bindingdb
    50337882 bindingdb
    50507504 bindingdb
    51056766 bindingdb
    51247110 bindingdb
    51508396 bindingdb
    51508397 bindingdb
    51508399 bindingdb
    51508404 bindingdb
    51508409 bindingdb
    51508414 bindingdb
    51509567 bindingdb
    Molport-001-788-314 molport
    666 drugcentral
    The data in this table is sourced from UniChem at EBI.