Dataset

Aesculetin

This MassBank record with Accession MSBNK-Fiocruz-FIO00078 contains the MS2 mass spectrum of Aesculetin with the InChIkey ILEDWLMCKZNDJK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILES O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
InChI Key ILEDWLMCKZNDJK-UHFFFAOYSA-N
Molecular Formula C9H6O4
Exact Mass 178.027 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00078
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:37:00.716670
MetadataModified 2024-01-11T16:37:00.899872
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
1533 Brenda
HMDB0030819 Human Metabolome Database
490095 Rhea
CB1456020 ChemicalBook
34571 BindingDB
MTBLC490095 Metabolights
143377 Brenda
88168 Brenda
11109 Brenda
SCHEMBL24641 SureChEMBL
5281416 PubChem
15120576 PubChem: Thomson Pharma
LSM-6624 LINCS
305-01-1 ACToR
SM2XD6V944 FDA SRS
PD001534 ProbesDrugs
10016210 NMRShiftDB
MCULE-4460039316 Mcule
HFC PDBe
475047 eMolecules
CHEMBL244743 ChEMBL
490095 ChEBI
C09263 KEGG Ligand
HY-N0284 MedChemExpress
DTXSID3075383 EPA CompTox Dashboard
ZINC000000057908 ZINC
ESCULT CCDC
5180 Guide to Pharmacology
J5.493C Nikkaji
The data in this table is sourced from UniChem at EBI.