Dataset

YAC_2M (Compound 20) D-Pinitol.tocsy

A secondary metabolite determined by NMR spectroscopic, mass spectrometric, and single-crystal X-ray diffractometric analyses.

Chemical Information

molecular Image
InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
SMILES COC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
InChI Key DSCFFEYYQKSRSV-FEPQRWDDSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s431.d2195
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2195
Version
Author Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language english
MetadataPublished 2024-03-05 20:39:34
Related Molecule
  • (1R,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
    • Field Value
    Measurement Technique total correlation spectroscopy
    Measurement Variables
    NMR solvent : CD3CN

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001

    Temperature : 297.999 K

    irradiation frequency : 800.066 MHz , 800.066 MHz

    magnetic field strength : 18.790826226708365 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : dipsi2gpphzs

    Spectral Width : 20.0303046547585 , 20.0303046547585

    number of data points : 3 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    164619 PubChem
    PD086868 ProbesDrugs
    60025056 NMRShiftDB
    HMDB0304321 Human Metabolome Database
    CHEMBL4303180 ChEMBL
    ZINC000002561263 ZINC
    SCHEMBL15269258 SureChEMBL
    The data in this table is sourced from UniChem at EBI.