Dataset

Puerarin

This MassBank record with Accession MSBNK-BS-BS003332 contains the MS2 mass spectrum of Puerarin with the InChIkey HKEAFJYKMMKDOR-VPRICQMDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])O[H])[H])[H])[H])[H])[H])O[H])[H])[H]
InChI Key HKEAFJYKMMKDOR-VPRICQMDSA-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-BS003332
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:38.449891
MetadataModified 2024-01-11T12:36:38.600809
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
531159 eMolecules
5281807 PubChem
20218081 NMRShiftDB
Z9W8997416 FDA SRS
SCHEMBL8581666 SureChEMBL
MTBLC8633 Metabolights
21884 Brenda
50129558 BindingDB
HMDB0240265 Human Metabolome Database
DB12290 DrugBank
16307054 PubChem: Thomson Pharma
PD019429 ProbesDrugs
C10524 KEGG Ligand
CHEMBL486386 ChEMBL
12015641 PubChem: Drugs of the Future
CADQUT CCDC
PUERARIN clinicaltrials
ZINC000004098745 ZINC
8633 ChEBI
HY-N0145 MedChemExpress
LMPK12050005 LipidMaps
J16.365A Nikkaji
NPI 031G clinicaltrials
The data in this table is sourced from UniChem at EBI.