Dataset

YAC_3N (Compound 17) Hildecarpin[16]

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

Chemical Information

molecular Image
InChI InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1
SMILES COC1=C(O)C=C2OC[C@@]3(O)C4=CC5=C(C=C4O[C@H]3C2=C1)OCO5
InChI Key DQXBSJMCLQLJKV-DLBZAZTESA-N
Exact Mass 330.290 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s426.d2156
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2156
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
  • (1S,12S)-15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-1,16-diol
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CD3CN

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.0009 K

    magnetic field strength : 18.790826226708365 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.4

    Spectral Width : [16.0242437015751, 180.085349883098]

    number of data points : 3 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    5718 ChEBI
    ZINC000001531824 ZINC
    LMPK12070129 LipidMaps
    DTXSID00331947 EPA CompTox Dashboard
    C10424 KEGG Ligand
    442773 PubChem
    99624-64-3 ACToR
    70028726 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.