Dataset

Digitonin

This MassBank record with Accession MSBNK-RIKEN-PR304407 contains the MS2 mass spectrum of Digitonin with the InChIkey UVYVLBIGDKGWPX-KUAJCENISA-N.

Chemical Info

molecular Image
InChI InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
SMILES C[C@H]1[C@H]2[C@@H](O[C@]11CC[C@@H](C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C
InChI Key UVYVLBIGDKGWPX-KUAJCENISA-N
Molecular Formula C56H92O29
Exact Mass 1229.323 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR304407
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:49.958594
MetadataModified 2024-01-11T20:42:50.127447
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6474107 PubChem
HY-N4000 MedChemExpress
229383 Brenda
229382 Brenda
105922 Brenda
MTBLC27729 Metabolights
AJP PDBe
LMST01080003 LipidMaps
J42.102B Nikkaji
27729 ChEBI
SCHEMBL13839328 SureChEMBL
11467214 eMolecules
30512658 eMolecules
KOO5CM684H FDA SRS
PD018807 ProbesDrugs
70058894 NMRShiftDB
1615 Brenda
CB3331307 ChemicalBook
The data in this table is sourced from UniChem at EBI.