Dataset

Beauvericin

This MassBank record with Accession MSBNK-AAFC-AC000582 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-AC000582
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:25:27.301496
MetadataModified 2024-01-11T09:25:27.521041
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
26S048LS2R FDA SRS
HY-N6739 MedChemExpress
3000 Rhea
QIJJAX CCDC
DTXSID00891834 EPA CompTox Dashboard
ZINC000087496145 ZINC
CHEMBL249052 ChEMBL
MTBLC3000 Metabolights
3007984 PubChem
PD020079 ProbesDrugs
80005001 NMRShiftDB
SCHEMBL29355 SureChEMBL
J21.174E Nikkaji
3000 ChEBI
The data in this table is sourced from UniChem at EBI.