Dataset

Oleandrin; LC-ESI-Q; MS; POS; 60 V, 90 V

This MassBank record with Accession MSBNK-Waters-WA002667 contains the MS mass spectrum of Oleandrin with the InChIkey JLPDBLFIVFSOCC-XYXFTTADSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
SMILES [H]C(C36[H])(C(C5)(O)C(CC6)(C)C(C5OC(C)=O)C(C4)=CC(O4)=O)CCC(C31C)([H])CC(OC(C2)OC(C(O)C(OC)2)C)CC1
InChI Key JLPDBLFIVFSOCC-XYXFTTADSA-N
Molecular Formula C32H48O9
Exact Mass 576.330 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002667
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB12843 drugbank
    CHEBI:59030 chebi
    LMST01120025 lipidmaps
    CHEMBL4285883 chembl
    25049 surechembl
    11541511 pubchem
    II95UDU7I4 fdasrs
    PD040549 probes_and_drugs
    BAVJEN CCDC
    163538 brenda
    41267 brenda
    NCT01562301 clinicaltrials
    Molport-002-530-162 molport
    3399 drugcentral
    50465465 bindingdb
    The data in this table is sourced from UniChem at EBI.