Dataset

Gitoxin; LC-ESI-Q; MS; POS; 15 V

This MassBank record with Accession MSBNK-Waters-WA002321 contains the MS mass spectrum of Gitoxin with the InChIkey LKRDZKPBAOKJBT-CNPIRKNPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
SMILES CC(O1)C(OC(C8)OC(C)C(C(O)8)O)C(O)CC(OC(C7O)C(OC(C7)OC(C2)CCC(C([H])36)(C(CCC3(C(O)(C4(C)CC6)CC(C4C(=C5)COC5=O)O)[H])([H])2)C)C)1
InChI Key LKRDZKPBAOKJBT-CNPIRKNPSA-N
Molecular Formula C41H64O14
Exact Mass 780.430 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-WA002321
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:28503 chebi
    LMST01120017 lipidmaps
    CHEMBL109317 chembl
    309847 surechembl
    91540 pubchem
    VOR2TD6SO4 fdasrs
    PD072190 probes_and_drugs
    GITXIN CCDC
    Molport-006-116-312 molport
    3262 drugcentral
    The data in this table is sourced from UniChem at EBI.