Dataset

Cosmosiin

This MassBank record with Accession MSBNK-RIKEN-PR040068 contains the MS2 mass spectrum of Cosmosiin with the InChIkey KMOUJOKENFFTPU-QNDFHXLGSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES C1=CC(=CC=C1C2=CC(=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)O
InChI Key KMOUJOKENFFTPU-QNDFHXLGSA-N
Molecular Formula C21H20O10
Exact Mass 432.106 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR040068
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:03:26.945040
MetadataModified 2025-02-09T18:01:38.743672
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
7OF2S66PCH FDA SRS
48191 Brenda
ZINC000003983877 ZINC
17641 Brenda
HMDB0037340 Human Metabolome Database
37133 Brenda
123663 Brenda
MTBLC16778 Metabolights
71571 Brenda
43632 Brenda
15631 Brenda
56648 Brenda
17642 Brenda
12768 Brenda
123324 Brenda
123664 Brenda
23205 Brenda
SCHEMBL146404 SureChEMBL
5280704 PubChem
508991 eMolecules
60019529 NMRShiftDB
LMPK12110336 LipidMaps
15501740 PubChem: Thomson Pharma
258568 Brenda
LSM-2286 LINCS
PD002119 ProbesDrugs
CHEMBL487017 ChEMBL
C04608 KEGG Ligand
16778 ChEBI
50378582 BindingDB
MCULE-8522272831 Mcule
HY-N0578 MedChemExpress
J22.571A Nikkaji
The data in this table is sourced from UniChem at EBI.