Dataset

Digitoxigenine

This MassBank record with Accession MSBNK-Waters-WA002511 contains the MS mass spectrum of Digitoxigenine with the InChIkey XZTUSOXSLKTKJQ-CESUGQOBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
SMILES O=C(O5)C=C(C5)C(C4)C(C)(C3)C(O)(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC(O)C2)C1
InChI Key XZTUSOXSLKTKJQ-CESUGQOBSA-N
Molecular Formula C23H34O4
Exact Mass 374.246 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-WA002511
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:32:36.002135
MetadataModified 2025-02-09T20:22:38.798560
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15400184 PubChem: Thomson Pharma
60063230 NMRShiftDB
4369270 PubChem
PD011339 ProbesDrugs
LSM-2401 LINCS
502074 eMolecules
29541659 eMolecules
29549862 eMolecules
ZINC000003875959 ZINC
11231 Brenda
DB04177 DrugBank
SCHEMBL61224 SureChEMBL
S63WOD4VOL FDA SRS
42219 ChEBI
DTX PDBe
CHEMBL1453 ChEMBL
LMST01120001 LipidMaps
DTXSID80162276 EPA CompTox Dashboard
66977 BindingDB
KUMROZ CCDC
J5.822J Nikkaji
CB8187462 ChemicalBook
The data in this table is sourced from UniChem at EBI.