Dataset

Rhein

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82071 contains the MS mass spectrum of Rhein with the InChIkey FCDLCPWAQCPTKC-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
SMILES	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O
InChI Key	FCDLCPWAQCPTKC-UHFFFAOYSA-N
Molecular Formula	C15H8O6
Exact Mass	284.032 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82071
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:28:38.760697
MetadataModified	2024-01-11T22:28:38.925370
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14799795	PubChem: Thomson Pharma
10168	PubChem
60025881	NMRShiftDB
PD012049	ProbesDrugs
Rhein-Monorhein	Selleck
LSM-20950	LINCS
SCHEMBL25253	SureChEMBL
478-43-3	ACToR
YM64C2P6UX	FDA SRS
MCULE-1248137705	Mcule
BUFWAD	CCDC
J12.584I	Nikkaji
32021	BindingDB
HY-N0105	MedChemExpress
8825	ChEBI
DTXSID4026000	EPA CompTox Dashboard
LMPK13040015	LipidMaps
ZINC000004098704	ZINC
108348	Brenda
10768	Brenda
DB13174	DrugBank
CB2399410	ChemicalBook
HMDB0032876	Human Metabolome Database
27108	Brenda
139212	Brenda
CHEMBL418068	ChEMBL
RHN	PDBe
C10401	KEGG Ligand
12015962	PubChem: Drugs of the Future
493879	eMolecules
The data in this table is sourced from UniChem at EBI.