Dataset

Daidzin

This MassBank record with Accession MSBNK-BS-BS003832 contains the MS 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-BS003832
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:55.632794
MetadataModified 2025-02-09T08:54:38.886432
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
HY-N0018 MedChemExpress
LMPK12050013 LipidMaps
248534 Brenda
50409029 BindingDB
J22.589D Nikkaji
MCULE-3986261063 Mcule
129146 Brenda
ZINC000004098610 ZINC
4R2X91A5M5 FDA SRS
256598 Brenda
107971 PubChem
14929155 PubChem: Thomson Pharma
SCHEMBL315373 SureChEMBL
PD008540 ProbesDrugs
60022415 NMRShiftDB
15006457 PubChem: Thomson Pharma
1329-08-4 ACToR
496374 eMolecules
42202 ChEBI
48965 Brenda
11529 Brenda
11121 Brenda
123722 Brenda
37130 Brenda
HMDB0033991 Human Metabolome Database
42202 Rhea
CB8447760 ChemicalBook
23180 Brenda
45451 Brenda
34690 Brenda
4380 Brenda
MTBLC42202 Metabolights
The data in this table is sourced from UniChem at EBI.