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CHEBI:31554 - ergometrine maleate

Default Structure
ChEBI IDCHEBI:31554
ChEBI Nameergometrine maleate
Stars
DefinitionA maleate salt resulting form the reaction of equimolar amounts of maleic acid and ergometrine. It is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced.
Last Modified28 November 2014
DownloadsMolfile
FormulaC19H23N3O2.C4H4O4
Net Charge0
Average Mass441.484
Monoisotopic Mass441.18999
SMILESO=C(O)/C=C\C(=O)O.[H][C@@]12Cc3cnc4cccc(c34)C1=C[C@@H](C(=O)N[C@@H](C)CO)CN2C
InChIInChI=1S/C19H23N3O2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1
InChIKeyYREISLCRUMOYAY-IIPCNOPRSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Applications:
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).
diagnostic agent  A substance administered to aid diagnosis of a disease.
ChEBI Ontology
Outgoing Relation(s)
ergometrine maleate (CHEBI:31554) has part ergometrine (CHEBI:4822)
ergometrine maleate (CHEBI:31554) has role diagnostic agent (CHEBI:33295)
ergometrine maleate (CHEBI:31554) has role oxytocic (CHEBI:36063)
ergometrine maleate (CHEBI:31554) is a ergoline alkaloid (CHEBI:60529)
ergometrine maleate (CHEBI:31554) is a maleate salt (CHEBI:50221)
ergometrine maleate (CHEBI:31554) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8β-carboxamide (2Z)-but-2-enedioate
Synonyms  Source
9,10-didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methylergoline-8β-carboxamide maleate (1:1)ChemIDplus
CornocentinChEMBL
ergometrin acid maleateChemIDplus
ergometrine hydrogen maleateChemIDplus
ergometrine maleate (1:1)ChemIDplus
Ergometrini hydrogenomaleasChEMBL
Brand Names  Source
ErgotrateChEMBL
Ergotrate maleateChEMBL
Manual XrefsDatabases
D01163KEGG DRUG
DB01253DrugBank
HMDB0015383HMDB
Registry NumbersSources
Reaxys:3855736Reaxys
CAS:129-51-1KEGG DRUG
CAS:129-51-1ChemIDplus
Citations