Dataset

Scutellarein-7-glucuronide

This MassBank record with Accession MSBNK-BS-BS003566 contains the MS2 mass spectrum of Scutellarein-7-glucuronide with the InChIkey DJSISFGPUUYILV-ZFORQUDYSA-N.

Chemical Info

InChI	InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
SMILES	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI Key	DJSISFGPUUYILV-ZFORQUDYSA-N
Molecular Formula	C21H18O12
Exact Mass	462.080 g/mol

Data and Resources

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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-BS-BS003566
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:18.266110
MetadataModified	2024-01-11T12:35:18.409538
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
157331	Brenda
CB9117918	ChemicalBook
50242284	BindingDB
HY-N0751	MedChemExpress
192193	Brenda
ZINC000021992916	ZINC
SCHEMBL4211849	SureChEMBL
J94.485H	Nikkaji
185617	PubChem
60024910	NMRShiftDB
LMPK12111110	LipidMaps
PD063606	ProbesDrugs
14907089	PubChem: Thomson Pharma
116122-36-2	ACToR
1329-06-2	ACToR
15130794	PubChem: Thomson Pharma
16IGP0ML9A	FDA SRS
CHEMBL487805	ChEMBL
61278	ChEBI
36772323	eMolecules
The data in this table is sourced from UniChem at EBI.