CHEBI:177631 - Ulipristal

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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 Ulipristal
ChEBI ID CHEBI:177631
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H35NO3
Net Charge 0
Average Mass 433.592
Monoisotopic Mass 433.26169
InChI InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1
InChIKey HKDLNTKNLJPAIY-WKWWZUSTSA-N
SMILES O[C@]1([C@@]2([C@]([C@]3(C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)[H])(CC1)[H])C)C(=O)C
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in Sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Ulipristal (CHEBI:177631) is a 20-oxo steroid (CHEBI:36885)
IUPAC Name
(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Manual Xrefs Databases
19349271 ChemSpider
D09567 KEGG DRUG
DB08867 KEGG DRUG
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Registry Number Type Source
159811-51-5 CAS Registry Number ChemIDplus