Dataset

Citric acid, 77-92-9.hmbc

Citric acid, 77-92-9

Chemical Info

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
MetadataCreated 2024-04-22T16:47:59.980951
MetadataModified 2025-02-03T16:19:44.333817
MetadataPublished 2022-11-09 09:57:24
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

    irradiation frequency : 500.25 MHz , 125.787963 MHz

    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
    311 PubChem
    10008628 NMRShiftDB
    SCHEMBL842 SureChEMBL
    MCULE-7981253226 Mcule
    ZINC000000895081 ZINC
    CB4127749 ChemicalBook
    CB9854361 ChemicalBook
    HMDB0000094 Human Metabolome Database
    1714 Brenda
    131 Brenda
    54493 Brenda
    110131 Brenda
    MTBLC30769 Metabolights
    19782904 PubChem
    PD008874 ProbesDrugs
    XF417D3PSL FDA SRS
    15322278 PubChem: Thomson Pharma
    12262-73-6 ACToR
    PA449021 PharmGKB
    77-92-9 ACToR
    475729 eMolecules
    C00158 KEGG Ligand
    DB04272 DrugBank
    CHEMBL1261 ChEMBL
    30769 ChEBI
    CIT PDBe
    CITRIC ACID rxnorm
    CITRIC ACID DailyMed
    CITRIC ACID MONOHYDRATE rxnorm
    CITRIC ACID MONOHYDRATE clinicaltrials
    ANHYDROUS CITRIC ACID clinicaltrials
    CITRIC ACID clinicaltrials
    CITRIC ACID, ANHYDROUS clinicaltrials
    E-330 clinicaltrials
    HY-N1428 MedChemExpress
    DTXSID3020332 EPA CompTox Dashboard
    666 DrugCentral
    J2.824J Nikkaji
    CITRAC CCDC
    88113319 PubChem
    14672 BindingDB
    CITRIC ACID, ANHYDROUS rxnorm
    2478 Guide to Pharmacology
    The data in this table is sourced from UniChem at EBI.