Dataset

Ouabain; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81866 contains the MS 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[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81866
Version
Author
Maintainer
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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
    PD002643 probes_and_drugs
    CALDAU CCDC
    866 brenda
    HMDB0015224 hmdb
    137707 bindingdb
    404331 bindingdb
    404349 bindingdb
    50476499 bindingdb
    50754177 bindingdb
    50801508 bindingdb
    50801509 bindingdb
    50801512 bindingdb
    50801514 bindingdb
    50801516 bindingdb
    50801521 bindingdb
    51170649 bindingdb
    86385 bindingdb
    86556 bindingdb
    874420 bindingdb
    Molport-003-938-921 molport
    2004 drugcentral
    The data in this table is sourced from UniChem at EBI.