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
    CIT pdbe
    HMDB0000094 hmdb
    DTXSID3020332 comptox
    NCT00249951 clinicaltrials
    NCT00380497 clinicaltrials
    NCT00586131 clinicaltrials
    NCT00586131 clinicaltrials
    NCT00698425 clinicaltrials
    NCT00885274 clinicaltrials
    NCT00885274 clinicaltrials
    NCT00885430 clinicaltrials
    NCT01012349 clinicaltrials
    NCT01065857 clinicaltrials
    NCT01421160 clinicaltrials
    NCT01481714 clinicaltrials
    NCT01481714 clinicaltrials
    NCT01602068 clinicaltrials
    NCT01711437 clinicaltrials
    NCT01754779 clinicaltrials
    NCT01919255 clinicaltrials
    NCT01962116 clinicaltrials
    NCT01984008 clinicaltrials
    NCT02386449 clinicaltrials
    NCT02669589 clinicaltrials
    NCT02860299 clinicaltrials
    NCT03017235 clinicaltrials
    NCT03114722 clinicaltrials
    NCT03578900 clinicaltrials
    NCT03769402 clinicaltrials
    NCT04139395 clinicaltrials
    NCT04161599 clinicaltrials
    NCT04297839 clinicaltrials
    NCT04351438 clinicaltrials
    NCT04621929 clinicaltrials
    NCT04709770 clinicaltrials
    NCT05148494 clinicaltrials
    NCT05154968 clinicaltrials
    NCT05814341 clinicaltrials
    Molport-001-788-314 molport
    666 drugcentral
    14672 bindingdb
    The data in this table is sourced from UniChem at EBI.