CHEBI:188730 - ifetroban

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name ifetroban
ChEBI ID CHEBI:188730
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H32N2O5
Net Charge 0
Average Mass 440.540
Monoisotopic Mass 440.23112
InChI InChI=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
InChIKey BBPRUNPUJIUXSE-DXKRWKNPSA-N
SMILES O1[C@@]2([C@@H]([C@@]([C@]1(CC2)[H])(C=3OC=C(N3)C(=O)NCCCCC)[H])CC=4C(CCC(O)=O)=CC=CC4)[H]
Metabolite of Species Details
Phyllostachys violascens (NCBI:txid1903417) Found in stem (BTO:0001300). of strain Phyllostachys violascens cv. Viridisulcata See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
16736637 ChemSpider
DB12321 KEGG DRUG
View more database links
Registry Number Type Source
143443-90-7 CAS Registry Number ChemIDplus