Dataset

Desulfated_heterofucan[166]

Chemical Information

molecular Image
InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1
SMILES C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O
InChI Key SHZGCJCMOBCMKK-DHVFOXMCSA-N
Molecular Formula C6H12O5
Exact Mass 164.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p83.s706.d3474
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3474
Version
Author
Maintainer
Language english
MetadataPublished 2024-10-07T18:52:02.000000Z
Related Molecule
  • (3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : D2O

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z119427_0018 (CP TCI 800S4 H-C/N-D-05 Z)

    Temperature : 298.1017 K

    magnetic field strength : 18.78998070928335 Tesla

    number of scans : 32 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [10.0156029982285, 99.8128237694448]

    number of data points : 26 points

    relaxation time measurement : 1.8 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL469449 ChEMBL
    2181 ChEBI
    C01019 KEGG Ligand
    L-FUCOSE clinicaltrials
    J192.648I Nikkaji
    50242419 BindingDB
    2181 Rhea
    101744 Brenda
    MTBLC2181 Metabolights
    5119 Brenda
    105335 Brenda
    717 Brenda
    17106 PubChem
    60023400 NMRShiftDB
    PD124421 ProbesDrugs
    15066556 PubChem: Thomson Pharma
    SCHEMBL63943 SureChEMBL
    fuc_L Recon
    513528 eMolecules
    The data in this table is sourced from UniChem at EBI.