Dataset

Brefeldin-A

This MassBank record with Accession MSBNK-Fiocruz-FIO00531 contains the MS2 mass spectrum of Brefeldin-A with the InChIkey KQNZDYYTLMIZCT-KQPMLPITSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
SMILES C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1
InChI Key KQNZDYYTLMIZCT-KQPMLPITSA-N
Molecular Formula C16H24O4
Exact Mass 280.167 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-FIO00531
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:57.139515
MetadataModified 2024-01-11T16:35:57.314725
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB07348 DrugBank
CHEMBL19980 ChEMBL
48080 ChEBI
AFB PDBe
97307 BindingDB
HY-16592 MedChemExpress
BREFEL CCDC
138818 Brenda
ZINC000012371944 ZINC
DTXSID00880041 EPA CompTox Dashboard
5284 Brenda
MTBLC48080 Metabolights
151027 Brenda
14775297 PubChem: Thomson Pharma
60059372 NMRShiftDB
PD005321 ProbesDrugs
XG0D35F9K6 FDA SRS
14775298 PubChem: Thomson Pharma
5287620 PubChem
SCHEMBL29267 SureChEMBL
484078 eMolecules
The data in this table is sourced from UniChem at EBI.