Dataset

Daidzin

This MassBank record with Accession MSBNK-BS-BS003834 contains the MS2 mass spectrum of Daidzin with the InChIkey KYQZWONCHDNPDP-QNDFHXLGSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI Key KYQZWONCHDNPDP-QNDFHXLGSA-N
Molecular Formula C21H20O9
Exact Mass 416.111 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-BS003834
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:05.977867
MetadataModified 2024-01-11T12:36:06.134783
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C10216 KEGG Ligand
DB02115 DrugBank
DZN PDBe
CHEMBL486422 ChEMBL
496374 eMolecules
107971 PubChem
14929155 PubChem: Thomson Pharma
60022415 NMRShiftDB
PD008540 ProbesDrugs
15006457 PubChem: Thomson Pharma
4R2X91A5M5 FDA SRS
SCHEMBL315373 SureChEMBL
1329-08-4 ACToR
256598 Brenda
ZINC000004098610 ZINC
11529 Brenda
CB8447760 ChemicalBook
MolPort-000-002-994 MolPort
HMDB0033991 Human Metabolome Database
129146 Brenda
123722 Brenda
MTBLC42202 Metabolights
4380 Brenda
23180 Brenda
34690 Brenda
42202 Rhea
45451 Brenda
48965 Brenda
37130 Brenda
11121 Brenda
J22.589D Nikkaji
50409029 BindingDB
42202 ChEBI
248534 Brenda
MCULE-3986261063 Mcule
HY-N0018 MedChemExpress
LMPK12050013 LipidMaps
The data in this table is sourced from UniChem at EBI.