Dataset

4-Methylumbelliferyl glucuronide

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80431 contains the MS mass spectrum of 4-Methylumbelliferyl glucuronide with the InChIkey ARQXEQLMMNGFDU-JHZZJYKESA-N.

Chemical Info

InChI	InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
SMILES	CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI Key	ARQXEQLMMNGFDU-JHZZJYKESA-N
Molecular Formula	C16H16O9
Exact Mass	352.079 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-BML80431
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:25:47.350642
MetadataModified	2024-01-11T22:25:47.519075
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1592343	ChEMBL
C11584	KEGG Ligand
885661	eMolecules
PD008008	ProbesDrugs
15417	Brenda
91553	PubChem
30138-68-2	ACToR
14827807	PubChem: Thomson Pharma
4212	Brenda
J211.426G	Nikkaji
SCHEMBL110946	SureChEMBL
253568	Brenda
HMDB0240464	Human Metabolome Database
126933	Brenda
150101	Brenda
150102	Brenda
62888	Brenda
211127	Brenda
19800	Brenda
150100	Brenda
150104	Brenda
DTXSID10891502	EPA CompTox Dashboard
126934	Brenda
233060	Brenda
1904	ChEBI
ZINC000004073886	ZINC
The data in this table is sourced from UniChem at EBI.