Dataset

Digitoxin

This MassBank record with Accession MSBNK-Waters-WA000565 contains the MS mass spectrum of Digitoxin with the InChIkey WDJUZGPOPHTGOT-XUDUSOBPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
SMILES O(C1)C(=O)C=C1C(C8)C(C)(C7)C(C8)(C([H])(C6(C7)[H])CCC(C6(C)2)([H])CC(OC(C3)OC(C)C(OC(C4)OC(C)C(OC(C5)OC(C)C(C(O)5)O)C(O)4)C(O)3)CC2)O
InChI Key WDJUZGPOPHTGOT-XUDUSOBPSA-N
Molecular Formula C41H64O13
Exact Mass 764.435 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-WA000565
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Maintainer
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MetadataCreated 2024-01-11T22:43:33.139951
MetadataModified 2025-02-09T20:27:31.755796
MetadataPublished 2016-01-19
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
441207 PubChem
60064368 NMRShiftDB
PD009517 ProbesDrugs
16335905 PubChem: Thomson Pharma
14889043 PubChem: Thomson Pharma
E90NZP2L9U FDA SRS
502080 eMolecules
713341 eMolecules
13679 Brenda
HMDB0015468 Human Metabolome Database
ZINC000095862733 ZINC
PA449316 PharmGKB
SCHEMBL20940 SureChEMBL
MCULE-9783596421 Mcule
DB01396 DrugBank
C06955 KEGG Ligand
CHEMBL254219 ChEMBL
28544 ChEBI
12015761 PubChem: Drugs of the Future
DIGITOXIN rxnorm
F9R PDBe
CRYSTODIGIN clinicaltrials
DIGITOXIN clinicaltrials
HY-B1357 MedChemExpress
MCULE-8291336831 Mcule
DTXSID0022933 EPA CompTox Dashboard
LMST01120018 LipidMaps
881 DrugCentral
6782 Guide to Pharmacology
J8.586C Nikkaji
46356 BindingDB
CB5194029 ChemicalBook
The data in this table is sourced from UniChem at EBI.