Dataset

Digoxin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81103 contains the MS mass spectrum of Digoxin with the InChIkey LTMHDMANZUZIPE-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3
SMILES CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
InChI Key LTMHDMANZUZIPE-UHFFFAOYSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81103
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:25:46.942220
MetadataModified 2024-01-11T22:25:47.103330
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3062 PubChem
MCULE-9385269697 Mcule
70114865 NMRShiftDB
PD055699 ProbesDrugs
901760 eMolecules
16384879 PubChem: Thomson Pharma
20830-75-5 ACToR
HMDB0250399 Human Metabolome Database
SCHEMBL126382 SureChEMBL
CHEMBL20692 ChEMBL
The data in this table is sourced from UniChem at EBI.