CHEBI:79582 - 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile
ChEBI ID CHEBI:79582
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C20H25NO2
Net Charge 0
Average Mass 311.41800
Monoisotopic Mass 311.18853
InChI InChI=1S/C20H25NO2/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,6,11,16-18,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1
InChIKey JLKBXDGMZFCRPY-SWBPCFCJSA-N
SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#N)[C@@H]3CCc2c1
ChEBI Ontology
Outgoing 17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile (CHEBI:79582) has parent hydride estrane (CHEBI:23966)
17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile (CHEBI:79582) is a steroid (CHEBI:35341)
Manual Xref Database
C15062 KEGG COMPOUND
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