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
Version
Author
Maintainer
Language
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
    ZINC000238809171 ZINC
    SCHEMBL309847 SureChEMBL
    91540 PubChem
    60064366 NMRShiftDB
    16200761 PubChem: Thomson Pharma
    VOR2TD6SO4 FDA SRS
    PD072190 ProbesDrugs
    36095411 eMolecules
    LMST01120017 LipidMaps
    GITXIN CCDC
    J20.339D Nikkaji
    3262 DrugCentral
    CB0261083 ChemicalBook
    CHEMBL109317 ChEMBL
    28503 ChEBI
    C08866 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.