Dataset

Digoxigenin

This MassBank record with Accession MSBNK-Waters-WA001674 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 O=C(O5)C=C(C5)C(C4)C(C)(C(O)3)C(O)(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC(O)C2)C1
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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001674
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:47:26.615880
MetadataModified 2024-01-11T22:47:26.769401
MetadataPublished 2016-01-19
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
J7.551E Nikkaji
42098 ChEBI
SCHEMBL21105 SureChEMBL
DIGOXD CCDC
MTBLC42098 Metabolights
225707 BindingDB
DB03671 DrugBank
75605 Brenda
DTXSID6051778 EPA CompTox Dashboard
HY-B1025 MedChemExpress
CB1196085 ChemicalBook
LMST01120008 LipidMaps
ZINC000003982471 ZINC
CHEMBL1153 ChEMBL
DOG PDBe
8314160 eMolecules
The data in this table is sourced from UniChem at EBI.