Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
SMILES Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O
InChI Key BBNQQADTFFCFGB-UHFFFAOYSA-N
Molecular Formula C14H8O5
Exact Mass 256.210 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BBNQQADTFFCFGB-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/BBNQQADTFFCFGB-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-25
Related Molecule
  • 1,2,4-trihydroxyanthracene-9,10-dione
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : SG-CCP-3684

    date : 20231212

    starting time : 13.38 h

    label : CCP-3514

    id : 287597

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    DTXSID4021214 EPA CompTox Dashboard
    J3.859H Nikkaji
    HY-N0571 MedChemExpress
    YEQGIO CCDC
    67454 BindingDB
    HMDB0256928 Human Metabolome Database
    9TF PDBe
    8645 ChEBI
    CHEMBL294264 ChEMBL
    C10395 KEGG Ligand
    ZINC000003861633 ZINC
    CB0715728 ChemicalBook
    33231 Brenda
    MTBLC8645 Metabolights
    MCULE-4728464964 Mcule
    SCHEMBL33871 SureChEMBL
    30100945 NMRShiftDB
    490133 eMolecules
    6683 PubChem
    PD000957 ProbesDrugs
    15196889 PubChem: Thomson Pharma
    81-54-9 ACToR
    L1GT81LS6N FDA SRS
    The data in this table is sourced from UniChem at EBI.