Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
SMILES CCCCC(=O)O
InChI Key NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Molecular Formula C5H10O2
Exact Mass 102.132 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NQPDZGIKBAWPEJ-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/NQPDZGIKBAWPEJ-UHFFFAOYSA-N/CHMO0001148
Version
Author Alex Johnson
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • pentanoic acid
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD008360 ProbesDrugs
    GZK92PJM7B FDA SRS
    7991 PubChem
    109-52-4 ACToR
    478562 eMolecules
    MCULE-2333640078 Mcule
    8237 NMRShiftDB
    SCHEMBL5886 SureChEMBL
    101794 Brenda
    12653 Brenda
    31679 Brenda
    4577 Brenda
    MTBLC17418 Metabolights
    2040 Brenda
    12618 Brenda
    HMDB0000892 Human Metabolome Database
    CB2309387 ChemicalBook
    1541 Brenda
    17418 ChEBI
    C00803 KEGG Ligand
    1061 Guide to Pharmacology
    CHEMBL268736 ChEMBL
    LEA PDBe
    J1.504K Nikkaji
    VALRAC CCDC
    DTXSID7021655 EPA CompTox Dashboard
    LMFA01010005 LipidMaps
    VALERIC ACID rxnorm
    14818108 PubChem: Thomson Pharma
    101795 Brenda
    DB02406 DrugBank
    ZINC000031500905 ZINC
    The data in this table is sourced from UniChem at EBI.