Dataset

Ouabain

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01804 contains the MS2 mass spectrum of Ouabain with the InChIkey LPMXVESGRSUGHW-HBYQJFLCSA-N.

Chemical Info

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

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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-BML01804
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:27:06.230986
MetadataModified	2024-01-11T22:27:06.401566
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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