Dataset

Rhein

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01051 contains the MS2 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-BML01051
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:21:27.351002
MetadataModified	2024-01-11T22:21:27.499119
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
LSM-20950	LINCS
SCHEMBL25253	SureChEMBL
478-43-3	ACToR
Rhein-Monorhein	Selleck
YM64C2P6UX	FDA SRS
MCULE-1248137705	Mcule
CB2399410	ChemicalBook
HMDB0032876	Human Metabolome Database
139212	Brenda
27108	Brenda
DB13174	DrugBank
108348	Brenda
10768	Brenda
493879	eMolecules
12015962	PubChem: Drugs of the Future
CHEMBL418068	ChEMBL
RHN	PDBe
C10401	KEGG Ligand
BUFWAD	CCDC
J12.584I	Nikkaji
8825	ChEBI
HY-N0105	MedChemExpress
32021	BindingDB
LMPK13040015	LipidMaps
ZINC000004098704	ZINC
DTXSID4026000	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.