Dataset

Moxidectin

This MassBank record with Accession MSBNK-Athens_Univ-AU114402 contains the MS2 mass spectrum of Moxidectin with the InChIkey YZBLFMPOMVTDJY-LSGXYNIPSA-N.

Chemical Info

InChI	InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
SMILES	C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C
InChI Key	YZBLFMPOMVTDJY-LSGXYNIPSA-N
Molecular Formula	C37H53NO8
Exact Mass	639.377 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-Athens_Univ-AU114402
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:46:34.211839
MetadataModified	2024-01-11T09:46:34.356403
MetadataPublished	2015-09-23

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000169649308	ZINC
CB4874771	ChemicalBook
DB11431	DrugBank
9832912	PubChem
26751625	eMolecules
183811	ChEBI
14887877	PubChem: Thomson Pharma
CHEMBL2104415	ChEMBL
14839142	PubChem: Thomson Pharma
PD012098	ProbesDrugs
NGU5H31YO9	FDA SRS
SCHEMBL13112872	SureChEMBL
MOXIDECTIN	clinicaltrials
MOXIDECTIN	DailyMed
MOXIDECTIN	rxnorm
GETBOW	CCDC
J481.172K	Nikkaji
5286	DrugCentral
HY-B0777	MedChemExpress
The data in this table is sourced from UniChem at EBI.