Dataset
Ergometrine
Chemical Info
InChI | InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 |
---|---|
SMILES | C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C |
InChI Key | WVVSZNPYNCNODU-XTQGRXLLSA-N |
Molecular Formula | C19H23N3O2 |
Exact Mass | 325.179 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000317 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:23:02.327945 |
MetadataModified | 2024-01-11T09:23:02.482003 |
MetadataPublished | 2017-07-07 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL119443 | ChEMBL |
C07543 | KEGG Ligand |
DB01253 | DrugBank |
4822 | ChEBI |
ERGOMETRINE MALEATE | clinicaltrials |
ERGONOVINE | clinicaltrials |
ERGONOVINE MALEATE | clinicaltrials |
ERGOTRATE MALEATE | clinicaltrials |
ERGOMETRINE | clinicaltrials |
J4.806B | Nikkaji |
148 | Guide to Pharmacology |
1042 | DrugCentral |
NUYHUK | CCDC |
50390991 | BindingDB |
ERGONOVINE | rxnorm |
ERGONOVINE MALEATE | rxnorm |
DTXSID8046323 | EPA CompTox Dashboard |
443884 | PubChem |
HMDB0015383 | Human Metabolome Database |
MTBLC4822 | Metabolights |
PA449487 | PharmGKB |
ZINC000053174604 | ZINC |
60-79-7 | ACToR |
11002-48-5 | ACToR |
PD009935 | ProbesDrugs |
60033976 | NMRShiftDB |
15025041 | PubChem: Thomson Pharma |
WH41D8433D | FDA SRS |
SCHEMBL78181 | SureChEMBL |
6855936 | eMolecules |
The data in this table is sourced from UniChem at EBI. |