Dataset

Puerarin

This MassBank record with Accession MSBNK-BS-BS003335 contains the MS mass spectrum of Puerarin with the InChIkey HKEAFJYKMMKDOR-VPRICQMDSA-N.

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

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003335
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:45.710118
MetadataModified	2024-01-11T12:35:45.987051
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HMDB0240265	Human Metabolome Database
21884	Brenda
DB12290	DrugBank
MTBLC8633	Metabolights
50129558	BindingDB
ZINC000004098745	ZINC
LMPK12050005	LipidMaps
8633	ChEBI
NPI 031G	clinicaltrials
HY-N0145	MedChemExpress
PUERARIN	clinicaltrials
5281807	PubChem
16307054	PubChem: Thomson Pharma
PD019429	ProbesDrugs
J16.365A	Nikkaji
20218081	NMRShiftDB
SCHEMBL8581666	SureChEMBL
Z9W8997416	FDA SRS
CADQUT	CCDC
531159	eMolecules
C10524	KEGG Ligand
CHEMBL486386	ChEMBL
12015641	PubChem: Drugs of the Future
The data in this table is sourced from UniChem at EBI.