Dataset

Brefeldin-A

This MassBank record with Accession MSBNK-Fiocruz-FIO00533 contains the MS2 mass spectrum of Brefeldin-A with the InChIkey KQNZDYYTLMIZCT-KQPMLPITSA-N.

Chemical Info

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

Brefeldin-AHTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00533
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:40:31.073778
MetadataModified	2024-01-11T16:40:31.290900
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
484078	eMolecules
MTBLC48080	Metabolights
DTXSID00880041	EPA CompTox Dashboard
151027	Brenda
5284	Brenda
138818	Brenda
HY-16592	MedChemExpress
97307	BindingDB
ZINC000012371944	ZINC
5287620	PubChem
SCHEMBL29267	SureChEMBL
BREFEL	CCDC
PD005321	ProbesDrugs
60059372	NMRShiftDB
14775298	PubChem: Thomson Pharma
14775297	PubChem: Thomson Pharma
XG0D35F9K6	FDA SRS
The data in this table is sourced from UniChem at EBI.