Dataset

Emamectin B1a

This MassBank record with Accession MSBNK-Athens_Univ-AU263602 contains the MS2 mass spectrum of Emamectin B1a with the InChIkey CXEGAUYXQAKHKJ-NSBHKLITSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
SMILES CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C
InChI Key CXEGAUYXQAKHKJ-NSBHKLITSA-N
Molecular Formula C49H75NO13
Exact Mass 885.524 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-AU263602
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T10:01:50.603511
MetadataModified 2025-02-08T19:09:04.743389
MetadataPublished 2019-05-30
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
11549937 PubChem
PD156416 ProbesDrugs
119791-41-2 ACToR
36728509 eMolecules
ZINC000245204542 ZINC
MTBLC39231 Metabolights
SCHEMBL229406 SureChEMBL
CHEMBL1907098 ChEMBL
39231 ChEBI
The data in this table is sourced from UniChem at EBI.