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CHEBI:4822 - ergometrine
| Formula | C19H23N3O2 |
| Net Charge | 0 |
| Average Mass | 325.412 |
| Monoisotopic Mass | 325.17903 |
| SMILES | [H][C@@]12Cc3cnc4cccc(c34)C1=C[C@@H](C(=O)N[C@@H](C)CO)CN2C |
| 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 |
| InChIKey | WVVSZNPYNCNODU-XTQGRXLLSA-N |
| Wikipedia |
|---|
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Claviceps purpurea (ncbitaxon:5111) | |||
| - | PubMed (17841110) | ||
| - | PubMed (20778930) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | fungal metabolite Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds. toxin Poisonous substance produced by a biological organism such as a microbe, animal or plant. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Applications: | diagnostic agent A substance administered to aid diagnosis of a disease. oxytocic A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| ergometrine (CHEBI:4822) has parent hydride ergoline (CHEBI:38484) |
| ergometrine (CHEBI:4822) has role diagnostic agent (CHEBI:33295) |
| ergometrine (CHEBI:4822) has role fungal metabolite (CHEBI:76946) |
| ergometrine (CHEBI:4822) has role oxytocic (CHEBI:36063) |
| ergometrine (CHEBI:4822) has role toxin (CHEBI:27026) |
| ergometrine (CHEBI:4822) is a ergot alkaloid (CHEBI:23943) |
| ergometrine (CHEBI:4822) is a monocarboxylic acid amide (CHEBI:29347) |
| ergometrine (CHEBI:4822) is a organic heterotetracyclic compound (CHEBI:38163) |
| ergometrine (CHEBI:4822) is a primary alcohol (CHEBI:15734) |
| ergometrine (CHEBI:4822) is a secondary amino compound (CHEBI:50995) |
| ergometrine (CHEBI:4822) is a tertiary amino compound (CHEBI:50996) |
| Incoming Relation(s) |
| ergometrine maleate (CHEBI:31554) has part ergometrine (CHEBI:4822) |
| IUPAC Name |
|---|
| N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8β-carboxamide |
| INNs | Source |
|---|---|
| ergometrine | ChemIDplus |
| ergometrina | ChemIDplus |
| ergometrinum | ChemIDplus |
| ergométrine | WHO MedNet |
| Synonyms | Source |
|---|---|
| Ergonovine | KEGG COMPOUND |
| Ergometrine | KEGG COMPOUND |
| (6aR,9R)-7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((S)-2-hydroxy-1-methyl-ethyl)-amide | ChEMBL |
| 9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8β(S)-carboxamide | ChemIDplus |
| N-(α-(hydroxymethyl)ethyl)-D-lysergamide | ChemIDplus |
| 9,10-didehydro-N-(α-(hydroxymethyl)ethyl)-6-methylergoline-8-β-carboxamide | ChemIDplus |
| Citations |
|---|