Dataset

isorhamnetin-3-O-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR302938 contains the MS2 mass spectrum of isorhamnetin-3-O-glucoside with the InChIkey CQLRUIIRRZYHHS-LFXZADKFSA-N.

Chemical Info

InChI	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
SMILES	COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI Key	CQLRUIIRRZYHHS-LFXZADKFSA-N
Molecular Formula	C22H22O12
Exact Mass	478.406 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-RIKEN-PR302938
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T19:45:03.243187
MetadataModified	2025-02-09T18:25:01.143956
MetadataPublished	2019-03-28
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
5318645	PubChem
60021306	NMRShiftDB
15228522	PubChem: Thomson Pharma
PD054500	ProbesDrugs
LMPK12110576	LipidMaps
SCHEMBL2025447	SureChEMBL
BI252A6EPL	FDA SRS
75750	ChEBI
ZINC000004349394	ZINC
CB5373286	ChemicalBook
60675	Brenda
171890	Brenda
68722	Brenda
63290	Brenda
15802	Brenda
110160	Brenda
124766	Brenda
12015885	PubChem: Drugs of the Future
CHEMBL234316	ChEMBL
NANPOJ	CCDC
HMDB0302682	Human Metabolome Database
J263.911D	Nikkaji
HY-N0777	MedChemExpress
MTBLC75750	Metabolights
The data in this table is sourced from UniChem at EBI.