Dataset

Spinosyn A

This MassBank record with Accession MSBNK-Athens_Univ-AU263505 contains the MS2 mass spectrum of Spinosyn A with the InChIkey SRJQTHAZUNRMPR-UYQKXTDMSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1
SMILES [H][C@]1(C[C@@]2([H])C=C[C@@]3([H])[C@]4([H])CC(=O)O[C@@]([H])(CC)CCC[C@]([H])(O[C@@]5([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O5)[C@@]([H])(C)C(=O)C4=C[C@@]3([H])[C@]2([H])C1)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OC)[C@@]1([H])OC
InChI Key SRJQTHAZUNRMPR-UYQKXTDMSA-N
Molecular Formula C41H65NO10
Exact Mass 731.461 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU263505
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:51:34.936089
MetadataModified 2025-02-08T19:11:00.864800
MetadataPublished 2019-05-30
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL501411 ChEMBL
C11054 KEGG Ligand
9230 ChEBI
XOLHUB CCDC
J821.239B Nikkaji
HY-B0767 MedChemExpress
443059 PubChem
PD018364 ProbesDrugs
16116545 PubChem: Thomson Pharma
253344 Brenda
OY0L59V61N FDA SRS
80017970 NMRShiftDB
MTBLC9230 Metabolights
ZINC000087496240 ZINC
SCHEMBL465876 SureChEMBL
The data in this table is sourced from UniChem at EBI.