Dataset

YAC_1Z (Compound 11) 6alpha-Hydroxymaackiain[14]

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

Chemical Information

molecular Image
InChI InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2
SMILES OC1=CC2=C(C=C1)C1OC3=CC4=C(C=C3C1(O)CO2)OCO4
InChI Key GLMPLZUBQDAZEN-UHFFFAOYSA-N
Molecular Formula C16H12O6
Exact Mass 300.260 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s443.d2307
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2307
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 2024-03-05T20:39:34.000000Z
Related Molecule
  • 5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol
    • Field Value
    Measurement Technique total correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 297.9982 K

    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
    44257487 PubChem
    HMDB0033720 Human Metabolome Database
    174859 ChEBI
    70108347 NMRShiftDB
    SCHEMBL4726444 SureChEMBL
    The data in this table is sourced from UniChem at EBI.