Dataset
Santonin
Chemical Info
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-FIO00234 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:36:06.864155 |
MetadataModified | 2024-01-11T16:36:07.059578 |
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. |