Dataset

Glycitein

This MassBank record with Accession MSBNK-BS-BS003688 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-BS003688
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:35.784337
MetadataModified 2024-01-11T12:35:35.957467
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-N0016 MedChemExpress
234048 Brenda
ZINC000005999205 ZINC
LMPK12050104 LipidMaps
DTXSID40193960 EPA CompTox Dashboard
SCHEMBL19720 SureChEMBL
50241530 BindingDB
J17.583H Nikkaji
C14536 KEGG Ligand
2735801 eMolecules
13662 Brenda
MTBLC34778 Metabolights
CHEMBL513024 ChEMBL
164082 Brenda
CB7253674 ChemicalBook
LSM-45527 LINCS
MolPort-003-889-283 MolPort
HMDB0005781 Human Metabolome Database
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.