Dataset

Emodin

This MassBank record with Accession MSBNK-Fiocruz-FIO00057 contains the MS2 mass spectrum of Emodin with the InChIkey RHMXXJGYXNZAPX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
SMILES Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1
InChI Key RHMXXJGYXNZAPX-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.053 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-FIO00057
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:54.367650
MetadataModified 2024-01-11T16:36:54.559596
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL289277 ChEMBL
DB07715 DrugBank
C10343 KEGG Ligand
EMO PDBe
12015057 PubChem: Drugs of the Future
11318 BindingDB
LMPK13040008 LipidMaps
HY-14393 MedChemExpress
DTXSID5025231 EPA CompTox Dashboard
ZINC000003824868 ZINC
J6.587K Nikkaji
ETANIY CCDC
14848365 PubChem: Thomson Pharma
3220 PubChem
60015844 NMRShiftDB
PD001535 ProbesDrugs
KA46RNI6HN FDA SRS
518-82-1 ACToR
LSM-18994 LINCS
Emodin Selleck
78965 Brenda
HMDB0035214 Human Metabolome Database
CB2258856 ChemicalBook
14293 Brenda
MTBLC42223 Metabolights
37045 Brenda
3072 Brenda
MCULE-1083063386 Mcule
SCHEMBL177689 SureChEMBL
42223 ChEBI
509347 eMolecules
The data in this table is sourced from UniChem at EBI.