Dataset

NP-000286(7)

This MassBank record with Accession MSBNK-RIKEN-PR303441 contains the MS2 mass spectrum of NP-000286(7) 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	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
InChI Key	ODBRNZZJSYPIDI-VJXVFPJBSA-N
Molecular Formula	C21H20O11
Exact Mass	448.380 g/mol

Data and Resources

NP-000286(7)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-PR303441
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:03:40.725902
MetadataModified	2025-02-09T18:27:17.633997
MetadataPublished	2019-03-28
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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