Dataset

Sissotrin

This MassBank record with Accession MSBNK-BS-BS003317 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-BS003317
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:21.452608
MetadataModified 2024-01-11T12:36:21.615160
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MolPort-001-740-607 MolPort
MCULE-9785088399 Mcule
J14.104F Nikkaji
2F2SK16U1X FDA SRS
190428 Brenda
CHEMBL3426809 ChEMBL
ZINC000004096693 ZINC
MTBLC28751 Metabolights
57273 Brenda
35263 Brenda
96246 Brenda
5280781 PubChem
85853630 PubChem: Thomson Pharma
60022414 NMRShiftDB
LMPK12050219 LipidMaps
531495 eMolecules
28751 ChEBI
C05376 KEGG Ligand
The data in this table is sourced from UniChem at EBI.