Dataset

Enniatin B

This MassBank record with Accession MSBNK-AAFC-AC000454 contains the MS2 mass spectrum of Enniatin B with the InChIkey MIZMDSVSLSIMSC-VYLWARHZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1
SMILES CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
InChI Key MIZMDSVSLSIMSC-VYLWARHZSA-N
Molecular Formula C33H57N3O9
Exact Mass 639.409 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-AC000454
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:23:11.104428
MetadataModified 2024-01-11T09:23:11.256862
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C15740 KEGG Ligand
CHEMBL469036 ChEMBL
DESYIJ CCDC
J15.478D Nikkaji
MCULE-8501294417 Mcule
HY-N3806 MedChemExpress
164754 PubChem
70007145 NMRShiftDB
PD018677 ProbesDrugs
14863432 PubChem: Thomson Pharma
H02S2TZR95 FDA SRS
917-13-5 ACToR
64649 ChEBI
DTXSID30891862 EPA CompTox Dashboard
MTBLC64649 Metabolights
CB1677384 ChemicalBook
ZINC000049852136 ZINC
SCHEMBL20335498 SureChEMBL
29909061 eMolecules
The data in this table is sourced from UniChem at EBI.