Dataset

Isoorientin

This MassBank record with Accession MSBNK-Fiocruz-FIO00712 contains the MS2 mass spectrum of Isoorientin with the InChIkey ODBRNZZJSYPIDI-VJXVFPJBSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00712
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:38:19.167349
MetadataModified 2024-01-11T16:38:19.349146
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J14.555F Nikkaji
A37342TIX1 FDA SRS
HMDB0301981 Human Metabolome Database
249102 Brenda
SCHEMBL23761 SureChEMBL
LMPK12110469 LipidMaps
50487756 BindingDB
ZINC000004349262 ZINC
HY-N0767 MedChemExpress
MolPort-006-823-901 MolPort
CB5151208 ChemicalBook
114776 PubChem
60022754 NMRShiftDB
15404522 PubChem: Thomson Pharma
PD087885 ProbesDrugs
4261-42-1 ACToR
H9R PDBe
CHEMBL239559 ChEMBL
17965 ChEBI
C01821 KEGG Ligand
57304419 PubChem: Drugs of the Future
35875928 eMolecules
The data in this table is sourced from UniChem at EBI.