Dataset

Glycitein

This MassBank record with Accession MSBNK-BS-BS003690 contains the MS2 mass spectrum of Glycitein with the InChIkey DXYUAIFZCFRPTH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES C(OC1=C(C(=C2C(=C1[H])C(=O)C(=C(O2)[H])C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])O[H])([H])([H])[H]
InChI Key DXYUAIFZCFRPTH-UHFFFAOYSA-N
Molecular Formula C16H12O5
Exact Mass 284.068 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003690
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:04.454094
MetadataModified 2024-01-11T12:36:04.617831
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C14536 KEGG Ligand
2735801 eMolecules
164082 Brenda
13662 Brenda
MTBLC34778 Metabolights
CHEMBL513024 ChEMBL
CB7253674 ChemicalBook
LSM-45527 LINCS
HMDB0005781 Human Metabolome Database
LMPK12050104 LipidMaps
DTXSID40193960 EPA CompTox Dashboard
234048 Brenda
HY-N0016 MedChemExpress
50241530 BindingDB
ZINC000005999205 ZINC
J17.583H Nikkaji
SCHEMBL19720 SureChEMBL
5317750 PubChem
60030482 NMRShiftDB
PD015502 ProbesDrugs
14873132 PubChem: Thomson Pharma
34778 ChEBI
40957-83-3 ACToR
92M5F28TVF FDA SRS
The data in this table is sourced from UniChem at EBI.