Dataset

Gitoxin

This MassBank record with Accession MSBNK-Waters-WA002317 contains the MS mass spectrum of Gitoxin with the InChIkey LKRDZKPBAOKJBT-CNPIRKNPSA-N.

Chemical Info

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-WA002317
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:50:05.185526
MetadataModified 2025-02-09T20:22:48.415485
MetadataPublished 2016-01-19
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.