Dataset

Ouabain

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81866 contains the MS mass spectrum of Ouabain with the InChIkey LPMXVESGRSUGHW-HBYQJFLCSA-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[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
InChI Key LPMXVESGRSUGHW-HBYQJFLCSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81866
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:28:52.076462
MetadataModified 2024-01-11T22:28:52.255818
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
2004 DrugCentral
50286739 BindingDB
CALDAU CCDC
OUABAIN rxnorm
DTXSID0043765 EPA CompTox Dashboard
OUABAIN clinicaltrials
G-STROPHANTHIN clinicaltrials
ZINC000008143614 ZINC
J6.892F Nikkaji
4826 Guide to Pharmacology
CHEMBL222863 ChEMBL
OBN PDBe
C01443 KEGG Ligand
DB01092 DrugBank
LMST01120022 LipidMaps
60027911 NMRShiftDB
15981102 PubChem: Thomson Pharma
5ACL011P69 FDA SRS
PD002643 ProbesDrugs
14838096 PubChem: Thomson Pharma
LSM-2781 LINCS
HMDB0015224 Human Metabolome Database
866 Brenda
MTBLC472805 Metabolights
CB6753829 ChemicalBook
PA163522138 PharmGKB
29542181 eMolecules
SCHEMBL15433 SureChEMBL
472805 ChEBI
439501 PubChem
The data in this table is sourced from UniChem at EBI.