Dataset

Beauvericin

This MassBank record with Accession MSBNK-Fiocruz-FIO00695 contains the MS2 mass spectrum of Beauvericin with the InChIkey GYSCAQFHASJXRS-UHFFFAOYSA-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
SMILES O(C(C(C)C)4)C(C(N(C)C(=O)C(OC(C(N(C)C(=O)C(OC(C(N(C)C(=O)4)Cc(c3)cccc3)=O)C(C)C)Cc(c2)cccc2)=O)C(C)C)Cc(c1)cccc1)=O
InChI Key GYSCAQFHASJXRS-UHFFFAOYSA-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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00695
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:43.315996
MetadataModified 2024-01-11T16:36:43.488209
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
26048-05-5 ACToR
70006443 NMRShiftDB
PD066143 ProbesDrugs
CHEMBL1977672 ChEMBL
105014 PubChem
J3.537.719K Nikkaji
SCHEMBL6452789 SureChEMBL
535360 eMolecules
C11590 KEGG Ligand
HMDB0248918 Human Metabolome Database
BEAUBP CCDC
The data in this table is sourced from UniChem at EBI.