Dataset

Aloin A

This MassBank record with Accession MSBNK-NaToxAq-NA001541 contains the MS2 mass spectrum of Aloin A with the InChIkey AFHJQYHRLPMKHU-OSYMLPPYSA-N.

InChI	InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI Key	AFHJQYHRLPMKHU-OSYMLPPYSA-N
Molecular Formula	C21H22O9
Exact Mass	418.126 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA001541
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T19:15:51.029176
MetadataModified	2025-02-09T17:03:07.490665
MetadataPublished	2019-07-31

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
12305761	PubChem
2991	ChEBI
Aloin(Barbaloin)	Selleck
CHEMBL2103763	ChEMBL
SCHEMBL14837254	SureChEMBL
8015-61-0	ACToR
1415-73-2	ACToR
60018716	NMRShiftDB
PD012046	ProbesDrugs
36516836	eMolecules
36772203	eMolecules
28098	Brenda
MTBLC2991	Metabolights
ZINC000100018557	ZINC
648RW354S9	FDA SRS
J34.737J	Nikkaji
HY-N0123	MedChemExpress
DTXSID0045967	EPA CompTox Dashboard
156812	Brenda
C10305	KEGG Ligand
The data in this table is sourced from UniChem at EBI.