Dataset
Seneciphylline
Chemical Info
InChI | InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 |
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SMILES | CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)C(=C)3)=2)N(CC2)C1 |
InChI Key | FCEVNJIUIMLVML-QPSVUOIXSA-N |
Molecular Formula | C18H23NO5 |
Exact Mass | 333.158 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-FIO00240 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:35:36.468043 |
MetadataModified | 2024-01-11T16:35:36.667185 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL523911 | ChEMBL |
C10391 | KEGG Ligand |
1936001 | eMolecules |
MolPort-004-955-368 | MolPort |
ZINC000095627757 | ZINC |
MTBLC9108 | Metabolights |
5281750 | PubChem |
60068827 | NMRShiftDB |
15397292 | PubChem: Thomson Pharma |
0ZYZ9L5454 | FDA SRS |
480-81-9 | ACToR |
PD053434 | ProbesDrugs |
DTXSID8026016 | EPA CompTox Dashboard |
LSM-42953 | LINCS |
9108 | ChEBI |
HY-N1282 | MedChemExpress |
50480273 | BindingDB |
CB0103055 | ChemicalBook |
SCHEMBL177867 | SureChEMBL |
The data in this table is sourced from UniChem at EBI. |