Dataset

Santonin

This MassBank record with Accession MSBNK-Fiocruz-FIO00233 contains the MS2 mass spectrum of Santonin with the InChIkey XJHDMGJURBVLLE-BOCCBSBMSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
SMILES O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
InChI Key XJHDMGJURBVLLE-BOCCBSBMSA-N
Molecular Formula C15H18O3
Exact Mass 246.126 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-FIO00233
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:34:48.316033
MetadataModified 2024-01-11T16:34:48.482828
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C02206 KEGG Ligand
CHEMBL259254 ChEMBL
16363 ChEBI
SANTONIN rxnorm
HY-B1761 MedChemExpress
MCULE-4974199679 Mcule
DTXSID7045312 EPA CompTox Dashboard
LMPR0103190001 LipidMaps
ZINC000003881689 ZINC
J6.172G Nikkaji
DEPKAK CCDC
SANTONIN DailyMed
santonin DailyMed
CB2331234 ChemicalBook
MTBLC16363 Metabolights
29736 Brenda
16363 Rhea
PD002010 ProbesDrugs
LSM-6627 LINCS
15122085 PubChem: Thomson Pharma
1VL8J38ERO FDA SRS
16949429 PubChem: Thomson Pharma
SCHEMBL1133565 SureChEMBL
20028247 NMRShiftDB
221071 PubChem
31266729 eMolecules
29541962 eMolecules
531409 eMolecules
The data in this table is sourced from UniChem at EBI.