Dataset

Santonin

This MassBank record with Accession MSBNK-Fiocruz-FIO00232 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-FIO00232
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:43:25.747152
MetadataModified 2024-01-11T16:43:25.926545
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
31266729 eMolecules
29541962 eMolecules
531409 eMolecules
santonin DailyMed
CB2331234 ChemicalBook
16363 Rhea
29736 Brenda
MTBLC16363 Metabolights
DEPKAK CCDC
SANTONIN DailyMed
SANTONIN rxnorm
ZINC000003881689 ZINC
MCULE-4974199679 Mcule
DTXSID7045312 EPA CompTox Dashboard
LMPR0103190001 LipidMaps
HY-B1761 MedChemExpress
221071 PubChem
PD002010 ProbesDrugs
1VL8J38ERO FDA SRS
16949429 PubChem: Thomson Pharma
SCHEMBL1133565 SureChEMBL
15122085 PubChem: Thomson Pharma
LSM-6627 LINCS
J6.172G Nikkaji
20028247 NMRShiftDB
The data in this table is sourced from UniChem at EBI.