Dataset

Enniatin B1

This MassBank record with Accession MSBNK-AAFC-AC000463 contains the MS2 mass spectrum of Enniatin B1 with the InChIkey UQCSETXJXJTMKO-UMURLBKASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
SMILES CC[C@H](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 UQCSETXJXJTMKO-UMURLBKASA-N
Molecular Formula C34H59N3O9
Exact Mass 653.425 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-AC000463
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T08:44:03.961522
MetadataModified 2024-01-11T09:22:08.374688
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL446318 ChEMBL
I1MZD05X9S FDA SRS
70007143 NMRShiftDB
11262300 PubChem
PD017869 ProbesDrugs
16347740 PubChem: Thomson Pharma
CB12079102 ChemicalBook
DTXSID70891861 EPA CompTox Dashboard
MolPort-044-561-414 MolPort
J497.183C Nikkaji
ZINC000049823175 ZINC
HY-N3807 MedChemExpress
The data in this table is sourced from UniChem at EBI.