Dataset

Limonene.hmbc

Chemical Information

molecular Image
InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
SMILES C=C(C)[C@H]1CC=C(C)CC1
InChI Key XMGQYMWWDOXHJM-JTQLQIEISA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s255.d1475
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1475
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 298 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf

    Spectral Width : [5.00859632408819, 149.964927387048]

    number of data points : 3 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    DTXSID1020778 EPA CompTox Dashboard
    LMPR0102090013 LipidMaps
    ZINC000000967513 ZINC
    J9.591E Nikkaji
    40131608 NMRShiftDB
    HMDB0003375 Human Metabolome Database
    ZURRUC CCDC
    D-LIMONENE clinicaltrials
    228726 Brenda
    59549 Brenda
    15382 ChEBI
    C06099 KEGG Ligand
    CHEMBL449062 ChEMBL
    131543 Brenda
    6927 Brenda
    18691 Brenda
    5882 Brenda
    50377 Brenda
    78699 Brenda
    149159 Brenda
    15382 Rhea
    DB08921 DrugBank
    CB9853935 ChemicalBook
    MTBLC15382 Metabolights
    SCHEMBL22013 SureChEMBL
    440917 PubChem
    9IR PDBe
    PD013672 ProbesDrugs
    15120000 PubChem: Thomson Pharma
    15119999 PubChem: Thomson Pharma
    GFD7C86Q1W FDA SRS
    486254 eMolecules
    The data in this table is sourced from UniChem at EBI.