CHEBI:231211 - Lilopristone

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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 Lilopristone
ChEBI ID CHEBI:231211
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H37NO3
Net Charge 0
Average Mass 447.619
Monoisotopic Mass 447.27734
InChI InChI=1S/C29H37NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h4-6,8-9,14,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/b14-4-/t24-,25+,26-,28-,29-/m0/s1
InChIKey RCOWGILQXUPXEW-FUSOFXSQSA-N
SMILES O[C@@]1([C@@]2([C@H]([C@H]3C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)CC1)C)/C=C\CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Lilopristone (CHEBI:231211) is a oxo steroid (CHEBI:35789)
IUPAC Name
(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Manual Xref Database
16736793 ChemSpider
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