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CHEBI:3404 - carboprost tromethamine

ChEBI IDCHEBI:3404
ChEBI Namecarboprost tromethamine
Stars
DefinitionThe tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy.
Last Modified30 April 2010
DownloadsMolfile
FormulaC21H35O5.C4H12NO3
Net Charge0
Average Mass489.650
Monoisotopic Mass489.33017
SMILESCCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@@H]1O.[NH3+]C(CO)(CO)CO
InChIInChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1
InChIKeyUMMADZJLZAPZAW-OVXHCKHTSA-N
Roles Classification
Applications:
abortifacient  A chemical substance that interrupts pregnancy after implantation.
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)
carboprost tromethamine (CHEBI:3404) has part carboprost(1−) (CHEBI:59205)
carboprost tromethamine (CHEBI:3404) has part Htris (CHEBI:46097)
carboprost tromethamine (CHEBI:3404) has role abortifacient (CHEBI:50691)
carboprost tromethamine (CHEBI:3404) has role oxytocic (CHEBI:36063)
carboprost tromethamine (CHEBI:3404) is a organoammonium salt (CHEBI:46850)
IUPAC Name 
(5Z,9α,11β,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid - 2-amino-2-(hydroxymethyl)propane-1,3-diol (1:1)
Synonyms  Source
1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9α,11β,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oateIUPAC
(15S)-15-methyl-PGF2α tromethamine saltChemIDplus
(15S)-15-methylprostaglandin F2α tromethamineChemIDplus
15(S)-15-methyl-PGF2α tromethamine saltChemIDplus
15(S)-15-methylprostaglandin F2α tromethamineChemIDplus
carboprost trometamolChEBI
Manual XrefsDatabases
DB00429DrugBank
D00682KEGG DRUG
Registry NumbersSources
CAS:58551-69-2ChemIDplus