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 2024-01-11T22:50:05.344156
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3262 DrugCentral
LMST01120017 LipidMaps
GITXIN CCDC
J20.339D Nikkaji
C08866 KEGG Ligand
CHEMBL109317 ChEMBL
28503 ChEBI
CB0261083 ChemicalBook
ZINC000238809171 ZINC
91540 PubChem
60064366 NMRShiftDB
16200761 PubChem: Thomson Pharma
VOR2TD6SO4 FDA SRS
PD072190 ProbesDrugs
SCHEMBL309847 SureChEMBL
36095411 eMolecules
The data in this table is sourced from UniChem at EBI.