Dataset

Enniatin A1

This MassBank record with Accession MSBNK-AAFC-AC000440 contains the MS2 mass spectrum of Enniatin A1 with the InChIkey OWUREPXBPJFMOK-CIRFPNLUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/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@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C
InChI Key OWUREPXBPJFMOK-CIRFPNLUSA-N
Molecular Formula C35H61N3O9
Exact Mass 667.441 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-AC000440
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:11.112655
MetadataModified 2024-01-11T09:24:11.294570
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70012336 NMRShiftDB
PD017801 ProbesDrugs
64652 ChEBI
39458RI529 FDA SRS
57339253 PubChem
MolPort-044-561-434 MolPort
DTXSID50891864 EPA CompTox Dashboard
J497.182E Nikkaji
ZINC000087528960 ZINC
MTBLC64652 Metabolights
The data in this table is sourced from UniChem at EBI.