Dataset

Orientin

This MassBank record with Accession MSBNK-BS-BS003375 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 C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])[H])O[H])[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])O[H])O[H])[H])[H]
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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003375
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:28.643089
MetadataModified 2024-01-11T12:34:28.812320
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
IAX93XCW6C FDA SRS
PD080413 ProbesDrugs
28608-75-5 ACToR
5281675 PubChem
60019472 NMRShiftDB
SCHEMBL25942 SureChEMBL
J17.734B Nikkaji
CB7710333 ChemicalBook
MTBLC7781 Metabolights
84982 BindingDB
DTXSID60182790 EPA CompTox Dashboard
ZINC000004098560 ZINC
232573 Brenda
USE PDBe
HY-N0405 MedChemExpress
LMPK12110470 LipidMaps
CHEMBL520866 ChEMBL
7781 ChEBI
C10114 KEGG Ligand
32175083 eMolecules
The data in this table is sourced from UniChem at EBI.