Dataset

Isosakuranin

This MassBank record with Accession MSBNK-BS-BS003635 contains the MS2 mass spectrum of Isosakuranin with the InChIkey KEEWIHDTSNESJZ-ZJHVPRRPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1
SMILES COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI Key KEEWIHDTSNESJZ-ZJHVPRRPSA-N
Molecular Formula C22H24O10
Exact Mass 448.137 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-BS003635
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:02.726833
MetadataModified 2024-01-11T12:33:02.918597
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000238747844 ZINC
102004611 PubChem
60024580 NMRShiftDB
253901 Brenda
PD125268 ProbesDrugs
J2.487.159B Nikkaji
CHEMBL4550017 ChEMBL
168532 ChEBI
HY-N4296 MedChemExpress
LMPK12140336 LipidMaps
The data in this table is sourced from UniChem at EBI.