Dataset

Casticin

This MassBank record with Accession MSBNK-Fiocruz-FIO00423 contains the MS2 mass spectrum of Casticin with the InChIkey PJQLSMYMOKWUJG-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
SMILES COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1
InChI Key PJQLSMYMOKWUJG-UHFFFAOYSA-N
Molecular Formula C19H18O8
Exact Mass 374.100 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00423
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:34:53.952717
MetadataModified 2024-01-11T16:34:54.161871
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB4688714 ChemicalBook
HMDB0030660 Human Metabolome Database
MTBLC69355 Metabolights
ZINC000006018556 ZINC
60022758 NMRShiftDB
PD043667 ProbesDrugs
15350648 PubChem: Thomson Pharma
479-91-4 ACToR
753GT729OU FDA SRS
SCHEMBL382354 SureChEMBL
69355 ChEBI
5315263 PubChem
2736679 eMolecules
MENSII CCDC
MCULE-1109099300 Mcule
HY-N0516 MedChemExpress
DTXSID80197326 EPA CompTox Dashboard
LMPK12113010 LipidMaps
J94.548J Nikkaji
247227 Brenda
CHEMBL452767 ChEMBL
The data in this table is sourced from UniChem at EBI.