Dataset

Isoorientin

This MassBank record with Accession MSBNK-Fiocruz-FIO00708 contains the MS2 mass spectrum of Isoorientin with the InChIkey ODBRNZZJSYPIDI-VJXVFPJBSA-N.

Chemical Info

InChI	InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
SMILES	OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
InChI Key	ODBRNZZJSYPIDI-VJXVFPJBSA-N
Molecular Formula	C21H20O11
Exact Mass	448.101 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00708
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:41:49.181801
MetadataModified	2024-01-11T16:41:49.380934
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL239559	ChEMBL
17965	ChEBI
C01821	KEGG Ligand
57304419	PubChem: Drugs of the Future
35875928	eMolecules
114776	PubChem
H9R	PDBe
15404522	PubChem: Thomson Pharma
PD087885	ProbesDrugs
4261-42-1	ACToR
60022754	NMRShiftDB
HMDB0301981	Human Metabolome Database
249102	Brenda
J14.555F	Nikkaji
A37342TIX1	FDA SRS
SCHEMBL23761	SureChEMBL
CB5151208	ChemicalBook
ZINC000004349262	ZINC
LMPK12110469	LipidMaps
50487756	BindingDB
HY-N0767	MedChemExpress
The data in this table is sourced from UniChem at EBI.