Dataset

Sissotrin

This MassBank record with Accession MSBNK-BS-BS003328 contains the MS2 mass spectrum of Sissotrin with the InChIkey LFEUICHQZGNOHD-RECXWPGBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
SMILES O=C1C=2C(O[H])=C(C(O[C@]3([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[H])([H])[H])=C(C2OC(=C1C=4C(=C(C(OC([H])([H])[H])=C(C4[H])[H])[H])[H])[H])[H])[H]
InChI Key LFEUICHQZGNOHD-RECXWPGBSA-N
Molecular Formula C22H22O10
Exact Mass 446.121 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-BS003328
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:32:58.292804
MetadataModified 2025-02-09T08:53:33.350788
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-9785088399 Mcule
96246 Brenda
MTBLC28751 Metabolights
57273 Brenda
35263 Brenda
ZINC000004096693 ZINC
531495 eMolecules
5280781 PubChem
85853630 PubChem: Thomson Pharma
60022414 NMRShiftDB
LMPK12050219 LipidMaps
J14.104F Nikkaji
190428 Brenda
2F2SK16U1X FDA SRS
CHEMBL3426809 ChEMBL
28751 ChEBI
C05376 KEGG Ligand
The data in this table is sourced from UniChem at EBI.