Dataset

Convallatoxin; LC-ESI-Q; MS; POS; 30 V

This MassBank record with Accession MSBNK-Waters-WA001711 contains the MS mass spectrum of Convallatoxin with the InChIkey HULMNSIAKWANQO-JQKSAQOKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
SMILES C(=O)(C=1)OCC1C(C(C)62)CCC(O)2C(C5)([H])C(CC6)([H])C(C3)(C(O)(C5)CC(OC(C(O)4)(OC(C)C(O)C4O)[H])C3)C=O
InChI Key HULMNSIAKWANQO-JQKSAQOKSA-N
Molecular Formula C29H42O10
Exact Mass 550.278 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-WA001711
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL399336 ChEMBL
    C08858 KEGG Ligand
    27663 ChEBI
    J6.240E Nikkaji
    HY-N2453 MedChemExpress
    LMST01120013 LipidMaps
    50480587 BindingDB
    JY264VIR1Y FDA SRS
    CB4190741 ChemicalBook
    ZINC000008214530 ZINC
    MTBLC27663 Metabolights
    14861562 PubChem: Thomson Pharma
    441852 PubChem
    SCHEMBL308440 SureChEMBL
    PD132922 ProbesDrugs
    60062066 NMRShiftDB
    29479548 eMolecules
    30512670 eMolecules
    The data in this table is sourced from UniChem at EBI.