Dataset

Chelidonic acid (not validated)

This MassBank record with Accession MSBNK-RIKEN-PR310805 contains the MS2 mass spectrum of Chelidonic acid (not validated) with the InChIkey PBAYDYUZOSNJGU-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
SMILES	O=C(O)C=1OC(=CC(=O)C=1)C(=O)O
InChI Key	PBAYDYUZOSNJGU-UHFFFAOYSA-N
Molecular Formula	C7H4O6
Exact Mass	184.103 g/mol

Data and Resources

Chelidonic acid (not validated)HTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR310805
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:39:33.858407
MetadataModified	2025-02-09T17:50:22.881860
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL70569	SureChEMBL
T33U4W5K6O	FDA SRS
HLD	PDBe
PD088213	ProbesDrugs
99-32-1	ACToR
15243731	PubChem: Thomson Pharma
489724	eMolecules
45396	Brenda
MCULE-6864775396	Mcule
7431	PubChem
20208610	NMRShiftDB
C08476	KEGG Ligand
HMDB0249899	Human Metabolome Database
J4.968I	Nikkaji
HY-W041489	MedChemExpress
OWOMIZ	CCDC
3586	ChEBI
ZINC000000125011	ZINC
DTXSID30243928	EPA CompTox Dashboard
CB9441381	ChemicalBook
The data in this table is sourced from UniChem at EBI.