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CHEBI:188730 - ifetroban

ChEBI IDCHEBI:188730
ChEBI Nameifetroban
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H32N2O5
Net Charge0
Average Mass440.540
Monoisotopic Mass440.23112
SMILES[H][C@]12CC[C@]([H])(O1)[C@H](Cc1ccccc1CCC(=O)O)[C@]2([H])c1nc(C(=O)NCCCCC)co1
InChIInChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1
InChIKeyBBPRUNPUJIUXSE-DXKRWKNPSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
ifetroban (CHEBI:188730) is a benzenes (CHEBI:22712)
ifetroban (CHEBI:188730) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name 
3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
Manual XrefsDatabases
16736637ChemSpider
DB12321DrugBank
Registry NumbersSources
CAS:143443-90-7ChemIDplus