Dataset

Oleandrin; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA002308 contains the MS2 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 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O
InChI Key JLPDBLFIVFSOCC-XYXFTTADSA-N
Molecular Formula C32H48O9
Exact Mass 576.330 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA002308
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MetadataPublished 2020-02-21
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
    MCULE-8747175999 Mcule
    11541511 PubChem
    4832413 eMolecules
    16643571 PubChem: Thomson Pharma
    SCHEMBL25049 SureChEMBL
    465-16-7 ACToR
    59030 ChEBI
    II95UDU7I4 FDA SRS
    PD040549 ProbesDrugs
    60020062 NMRShiftDB
    ZINC000008214621 ZINC
    DB12843 DrugBank
    3399 DrugCentral
    HY-13719 MedChemExpress
    CHEMBL4285883 ChEMBL
    50465465 BindingDB
    LMST01120025 LipidMaps
    BAVJEN CCDC
    41267 Brenda
    163538 Brenda
    ANVIRZEL clinicaltrials
    J12.065K Nikkaji
    MTBLC59030 Metabolights
    The data in this table is sourced from UniChem at EBI.