Dataset

Digitoxin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01164 contains the MS2 mass spectrum of Digitoxin with the InChIkey WDJUZGPOPHTGOT-UHFFFAOYSA-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
SMILES CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O
InChI Key WDJUZGPOPHTGOT-UHFFFAOYSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01164
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:20:50.271829
MetadataModified 2025-02-09T19:58:36.372269
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL267817 ChEMBL
MCULE-9206348209 Mcule
HMDB0251273 Human Metabolome Database
1986532 eMolecules
8006-96-0 ACToR
PD055244 ProbesDrugs
60054298 NMRShiftDB
3061 PubChem
71-63-6 ACToR
The data in this table is sourced from UniChem at EBI.