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
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    50286739 BindingDB
    CALDAU CCDC
    J6.892F Nikkaji
    4826 Guide to Pharmacology
    2004 DrugCentral
    DTXSID0043765 EPA CompTox Dashboard
    G-STROPHANTHIN clinicaltrials
    OUABAIN clinicaltrials
    OUABAIN rxnorm
    CB6753829 ChemicalBook
    CHEMBL222863 ChEMBL
    DB01092 DrugBank
    C01443 KEGG Ligand
    OBN PDBe
    29542181 eMolecules
    439501 PubChem
    60027911 NMRShiftDB
    LMST01120022 LipidMaps
    PD002643 ProbesDrugs
    15981102 PubChem: Thomson Pharma
    LSM-2781 LINCS
    14838096 PubChem: Thomson Pharma
    5ACL011P69 FDA SRS
    472805 ChEBI
    SCHEMBL15433 SureChEMBL
    HMDB0015224 Human Metabolome Database
    866 Brenda
    PA163522138 PharmGKB
    MTBLC472805 Metabolights
    ZINC000008143614 ZINC
    The data in this table is sourced from UniChem at EBI.