Dataset

Emodin

This MassBank record with Accession MSBNK-Fiocruz-FIO00062 contains the MS2 mass spectrum of Emodin with the InChIkey RHMXXJGYXNZAPX-UHFFFAOYSA-N.

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

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00062
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:35:36.034079
MetadataModified	2024-01-11T16:35:36.232368
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.