Dataset

Ouabain

This MassBank record with Accession MSBNK-Waters-WA002613 contains the MS mass spectrum of Ouabain with the InChIkey LPMXVESGRSUGHW-PUBTVXBGSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28+,29-/m0/s1
SMILES C(C2(O)3)CC(C2(CC(O)C([H])(C(CO)46)C3(CCC(CC(CC6O)OC(O5)C(O)C(O)C(C(C)5)O)4O)[H])C)C(C1)=CC(=O)O1
InChI Key LPMXVESGRSUGHW-PUBTVXBGSA-N
Molecular Formula C29H44O12
Exact Mass 584.283 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-WA002613
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:46.022929
MetadataModified 2024-01-11T22:49:46.189888
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J15.724D Nikkaji
15558277 PubChem
ZINC000255227491 ZINC
The data in this table is sourced from UniChem at EBI.