Dataset

Daidzin

This MassBank record with Accession MSBNK-BS-BS003831 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-BS003831
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:07.219749
MetadataModified 2024-01-11T12:36:07.402078
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
15006457 PubChem: Thomson Pharma
1329-08-4 ACToR
SCHEMBL315373 SureChEMBL
4R2X91A5M5 FDA SRS
256598 Brenda
PD008540 ProbesDrugs
60022415 NMRShiftDB
14929155 PubChem: Thomson Pharma
42202 ChEBI
J22.589D Nikkaji
248534 Brenda
MCULE-3986261063 Mcule
50409029 BindingDB
LMPK12050013 LipidMaps
HY-N0018 MedChemExpress
129146 Brenda
CB8447760 ChemicalBook
42202 Rhea
HMDB0033991 Human Metabolome Database
37130 Brenda
123722 Brenda
11121 Brenda
11529 Brenda
48965 Brenda
34690 Brenda
45451 Brenda
23180 Brenda
4380 Brenda
MTBLC42202 Metabolights
ZINC000004098610 ZINC
The data in this table is sourced from UniChem at EBI.