Dataset

Digitonin

This MassBank record with Accession MSBNK-RIKEN-PR308580 contains the MS2 mass spectrum of Digitonin with the InChIkey UVYVLBIGDKGWPX-UHFFFAOYSA-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
SMILES CC1C2C(OC11CCC(C)CO1)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C
InChI Key UVYVLBIGDKGWPX-UHFFFAOYSA-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-PR308580
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:26.495396
MetadataModified 2024-01-11T20:40:26.643915
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
29549676 eMolecules
PD056175 ProbesDrugs
60018823 NMRShiftDB
HMDB0242515 Human Metabolome Database
MCULE-4000508718 Mcule
32631 BindingDB
409778 PubChem
The data in this table is sourced from UniChem at EBI.