Dataset

Oleandrin

This MassBank record with Accession MSBNK-Waters-WA002669 contains the MS mass spectrum of Oleandrin with the InChIkey JLPDBLFIVFSOCC-XYXFTTADSA-N.

InChI	InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
SMILES	[H]C(C36[H])(C(C5)(O)C(CC6)(C)C(C5OC(C)=O)C(C4)=CC(O4)=O)CCC(C31C)([H])CC(OC(C2)OC(C(O)C(OC)2)C)CC1
InChI Key	JLPDBLFIVFSOCC-XYXFTTADSA-N
Molecular Formula	C32H48O9
Exact Mass	576.330 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-Waters-WA002669
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:48:10.133926
MetadataModified	2024-01-11T22:48:10.315970
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MCULE-8747175999	Mcule
11541511	PubChem
4832413	eMolecules
16643571	PubChem: Thomson Pharma
SCHEMBL25049	SureChEMBL
465-16-7	ACToR
59030	ChEBI
II95UDU7I4	FDA SRS
PD040549	ProbesDrugs
60020062	NMRShiftDB
3399	DrugCentral
J12.065K	Nikkaji
MTBLC59030	Metabolights
DB12843	DrugBank
41267	Brenda
163538	Brenda
ZINC000008214621	ZINC
ANVIRZEL	clinicaltrials
BAVJEN	CCDC
HY-13719	MedChemExpress
LMST01120025	LipidMaps
CHEMBL4285883	ChEMBL
50465465	BindingDB
The data in this table is sourced from UniChem at EBI.