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 |
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SMILES | CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C |
InChI Key | XJHDMGJURBVLLE-UHFFFAOYSA-N |
Molecular Formula | C15H18O3 |
Exact Mass | 246.126 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82140 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T22:27:53.986275 |
MetadataModified | 2024-01-11T22:27:54.149589 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
DEPKAK | CCDC |
5156 | PubChem |
481-06-1 | ACToR |
1618-78-6 | ACToR |
181343 | ChEBI |
PD014682 | ProbesDrugs |
60015799 | NMRShiftDB |
SCHEMBL707621 | SureChEMBL |
MCULE-7515529172 | Mcule |
CHEMBL226231 | ChEMBL |
1988889 | eMolecules |
The data in this table is sourced from UniChem at EBI. |