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/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
SMILES OC(=O)CC(CC(=O)O)(C)C
InChI Key DUHQIGLHYXLKAE-UHFFFAOYSA-N
Molecular Formula C7H12O4
Exact Mass 160.168 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DUHQIGLHYXLKAE-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/DUHQIGLHYXLKAE-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-09
Related Molecule
  • 3,3-dimethylpentanedioic acid
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000000388609 ZINC
    104723 Brenda
    MTBLC68502 Metabolights
    HMDB0002441 Human Metabolome Database
    CB6413567 ChemicalBook
    SCHEMBL48109 SureChEMBL
    MCULE-3688310273 Mcule
    68502 ChEBI
    TF8F62R475 FDA SRS
    PD124006 ProbesDrugs
    20473996 PubChem
    20984 PubChem
    15171013 PubChem: Thomson Pharma
    4839-46-7 ACToR
    504986 eMolecules
    CHEMBL1605317 ChEMBL
    HY-W008097 MedChemExpress
    31025 Brenda
    DMGLUT CCDC
    J135.759J Nikkaji
    DTXSID9063617 EPA CompTox Dashboard
    LMFA01170086 LipidMaps
    The data in this table is sourced from UniChem at EBI.