Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
SMILES CCOC(=O)CCC(=O)C
InChI Key GMEONFUTDYJSNV-UHFFFAOYSA-N
Molecular Formula C7H12O3
Exact Mass 144.168 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GMEONFUTDYJSNV-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/GMEONFUTDYJSNV-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • ethyl 4-oxopentanoate
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J1.595D Nikkaji
    DTXSID8047058 EPA CompTox Dashboard
    CHEMBL3182933 ChEMBL
    169371 ChEBI
    LEVULINATE rxnorm
    ETHYL LEVULINATE rxnorm
    7BU24CSS2G FDA SRS
    539-88-8 ACToR
    10883 PubChem
    15237785 PubChem: Thomson Pharma
    479607 eMolecules
    MCULE-1970388037 Mcule
    20209193 NMRShiftDB
    SCHEMBL92709 SureChEMBL
    BKQ PDBe
    ZINC000003860971 ZINC
    CB8186889 ChemicalBook
    HMDB0040433 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.