Dataset

Citric acid, 77-92-9[1]

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.d442
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D442
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

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

    Temperature : 299.9805 K

    magnetic field strength : 11.749169218428053 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 12.0131520782397

    number of data points : 35 points

    relaxation time measurement : 1.2 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
    Molport-001-788-314 molport
    666 drugcentral
    14672 bindingdb
    The data in this table is sourced from UniChem at EBI.