Dataset

Chrysophanic acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01172 contains the MS2 mass spectrum of Chrysophanic acid with the InChIkey LQGUBLBATBMXHT-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
SMILES	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O
InChI Key	LQGUBLBATBMXHT-UHFFFAOYSA-N
Molecular Formula	C15H10O4
Exact Mass	254.058 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-BML01172
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:28:17.577710
MetadataModified	2024-01-11T22:28:17.751612
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
10208	PubChem
60015815	NMRShiftDB
256970	Brenda
PD002009	ProbesDrugs
N1ST8V8RR2	FDA SRS
15122320	PubChem: Thomson Pharma
50823-91-1	ACToR
481-74-3	ACToR
Chrysophanic-acid-Chrysophanol	Selleck
LSM-19027	LINCS
J1.547D	Nikkaji
SCHEMBL308131	SureChEMBL
CB9760903	ChemicalBook
113201	Brenda
27992	Brenda
C10315	KEGG Ligand
10122	Brenda
HMDB0030670	Human Metabolome Database
MTBLC3687	Metabolights
ZINC000003861630	ZINC
TUPKUK	CCDC
50455992	BindingDB
3687	Rhea
HY-13595	MedChemExpress
MCULE-5296458901	Mcule
DTXSID6024832	EPA CompTox Dashboard
LMPK13040006	LipidMaps
490126	eMolecules
12015958	PubChem: Drugs of the Future
CHEMBL41092	ChEMBL
3687	ChEBI
The data in this table is sourced from UniChem at EBI.