Dataset

Beauvericin

This MassBank record with Accession MSBNK-AAFC-AC000574 contains the MS2 mass spectrum of Beauvericin with the InChIkey GYSCAQFHASJXRS-FFCOJMSVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
SMILES CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C
InChI Key GYSCAQFHASJXRS-FFCOJMSVSA-N
Molecular Formula C45H57N3O9
Exact Mass 783.409 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000574
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:23:29.228577
MetadataModified 2024-01-11T09:23:29.414945
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID00891834 EPA CompTox Dashboard
ZINC000087496145 ZINC
CHEMBL249052 ChEMBL
MTBLC3000 Metabolights
3007984 PubChem
SCHEMBL29355 SureChEMBL
80005001 NMRShiftDB
PD020079 ProbesDrugs
3000 ChEBI
QIJJAX CCDC
3000 Rhea
HY-N6739 MedChemExpress
26S048LS2R FDA SRS
J21.174E Nikkaji
The data in this table is sourced from UniChem at EBI.