Dataset

Emodin

This MassBank record with Accession MSBNK-AAFC-AC000133 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	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O
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-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000133
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:26:28.024397
MetadataModified	2024-01-11T09:26:28.171395
MetadataPublished	2017-07-07

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
509347	eMolecules
3220	PubChem
60015844	NMRShiftDB
PD001535	ProbesDrugs
KA46RNI6HN	FDA SRS
14848365	PubChem: Thomson Pharma
518-82-1	ACToR
Emodin	Selleck
LSM-18994	LINCS
ETANIY	CCDC
SCHEMBL177689	SureChEMBL
42223	ChEBI
MCULE-1083063386	Mcule
J6.587K	Nikkaji
3072	Brenda
MTBLC42223	Metabolights
37045	Brenda
14293	Brenda
78965	Brenda
HMDB0035214	Human Metabolome Database
CB2258856	ChemicalBook
ZINC000003824868	ZINC
11318	BindingDB
LMPK13040008	LipidMaps
DTXSID5025231	EPA CompTox Dashboard
HY-14393	MedChemExpress
The data in this table is sourced from UniChem at EBI.