Dataset

Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00253 contains the MS2 mass spectrum of Ouabain with the InChIkey LPMXVESGRSUGHW-HBYQJFLCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
SMILES C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O
InChI Key LPMXVESGRSUGHW-HBYQJFLCSA-N
Molecular Formula C29H44O12
Exact Mass 584.283 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-Fiocruz-FIO00253
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MetadataPublished 2016-01-19
Related Molecule
  • 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01092 drugbank
    LMST01120022 lipidmaps
    OBN rcsb_pdb
    CHEMBL222863 chembl
    15433 surechembl
    439501 pubchem
    5ACL011P69 fdasrs
    OBN - Ideal conformer pdbe
    PD002643 probes_and_drugs
    CALDAU CCDC
    866 brenda
    CHEBI:472805 chebi
    HMDB0015224 hmdb
    Molport-003-938-921 molport
    2004 drugcentral
    50286739 bindingdb
    The data in this table is sourced from UniChem at EBI.