Dataset

Ouabain

This MassBank record with Accession MSBNK-Fiocruz-FIO00251 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-FIO00251
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:38:16.910611
MetadataModified	2024-01-11T16:38:17.091985
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.