Dataset

Digoxigenin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81097 contains the MS mass spectrum of Digoxigenin with the InChIkey SHIBSTMRCDJXLN-KCZCNTNESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
SMILES C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
InChI Key SHIBSTMRCDJXLN-KCZCNTNESA-N
Molecular Formula C23H34O5
Exact Mass 390.241 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-BML81097
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:19:21.087433
MetadataModified 2025-02-09T20:11:26.108979
MetadataPublished 2016-01-19
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70071769 NMRShiftDB
PD013277 ProbesDrugs
15478 PubChem
LSM-2405 LINCS
1672-46-4 ACToR
NQ1SX9LNAU FDA SRS
8314160 eMolecules
75605 Brenda
225707 BindingDB
ZINC000003982471 ZINC
DB03671 DrugBank
MTBLC42098 Metabolights
42098 ChEBI
SCHEMBL21105 SureChEMBL
CHEMBL1153 ChEMBL
DOG PDBe
CB1196085 ChemicalBook
HY-B1025 MedChemExpress
DIGOXD CCDC
LMST01120008 LipidMaps
J7.551E Nikkaji
DTXSID6051778 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.