Dataset

Orientin

This MassBank record with Accession MSBNK-Fiocruz-FIO00702 contains the MS2 mass spectrum of Orientin with the InChIkey PLAPMLGJVGLZOV-VPRICQMDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
SMILES OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O1)c(c(O)c3)C(=O)C=C(c(c2)cc(O)c(O)c2)1
InChI Key PLAPMLGJVGLZOV-VPRICQMDSA-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-FIO00702
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:37.644151
MetadataModified 2024-01-11T16:36:37.816403
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL520866 ChEMBL
7781 ChEBI
C10114 KEGG Ligand
32175083 eMolecules
5281675 PubChem
60019472 NMRShiftDB
28608-75-5 ACToR
IAX93XCW6C FDA SRS
PD080413 ProbesDrugs
MTBLC7781 Metabolights
MolPort-006-823-878 MolPort
CB7710333 ChemicalBook
J17.734B Nikkaji
SCHEMBL25942 SureChEMBL
84982 BindingDB
DTXSID60182790 EPA CompTox Dashboard
ZINC000004098560 ZINC
232573 Brenda
USE PDBe
HY-N0405 MedChemExpress
LMPK12110470 LipidMaps
The data in this table is sourced from UniChem at EBI.