Dataset

Ouabain

This MassBank record with Accession MSBNK-Fiocruz-FIO00253 contains the MS2 mass spectrum of Ouabain with the InChIkey LPMXVESGRSUGHW-HBYQJFLCSA-N.

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(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O
InChI Key	LPMXVESGRSUGHW-HBYQJFLCSA-N
Molecular Formula	C29H44O12
Exact Mass	584.283 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00253
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:36:13.831748
MetadataModified	2025-02-09T13:01:12.478516
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14838096	PubChem: Thomson Pharma
OBN	PDBe
DB01092	DrugBank
C01443	KEGG Ligand
CHEMBL222863	ChEMBL
2004	DrugCentral
DTXSID0043765	EPA CompTox Dashboard
15981102	PubChem: Thomson Pharma
G-STROPHANTHIN	clinicaltrials
OUABAIN	clinicaltrials
PA163522138	PharmGKB
MTBLC472805	Metabolights
866	Brenda
HMDB0015224	Human Metabolome Database
CB6753829	ChemicalBook
439501	PubChem
29542181	eMolecules
PD002643	ProbesDrugs
60027911	NMRShiftDB
LMST01120022	LipidMaps
50286739	BindingDB
OUABAIN	rxnorm
CALDAU	CCDC
J6.892F	Nikkaji
4826	Guide to Pharmacology
ZINC000008143614	ZINC
SCHEMBL15433	SureChEMBL
LSM-2781	LINCS
5ACL011P69	FDA SRS
472805	ChEBI
The data in this table is sourced from UniChem at EBI.