Dataset
Quinine
Chemical Info
InChI | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1 |
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SMILES | COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@H](C2)1 |
InChI Key | LOUPRKONTZGTKE-VOMFEXJBSA-N |
Molecular Formula | C20H24N2O2 |
Exact Mass | 324.184 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00329 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:42:29.638871 |
MetadataModified | 2024-01-11T16:42:29.832228 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
PD039962 | ProbesDrugs |
12239-42-8 | ACToR |
8549 | PubChem |
14777208 | PubChem: Thomson Pharma |
SCHEMBL12310700 | SureChEMBL |
J1.722.002K | Nikkaji |
J5.555G | Nikkaji |
50411276 | BindingDB |
PA451213 | PharmGKB |
29541147 | eMolecules |
482127 | eMolecules |
31240617 | eMolecules |
CHEMBL387326 | ChEMBL |
C06526 | KEGG Ligand |
The data in this table is sourced from UniChem at EBI. |