CHEBI:35591 - pregnenolone 16α-carbonitrile

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name pregnenolone 16α-carbonitrile
ChEBI ID CHEBI:35591
ChEBI ASCII Name pregnenolone 16alpha-carbonitrile
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C22H31NO2
Net Charge 0
Average Mass 341.48708
Monoisotopic Mass 341.23548
InChI InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1
InChIKey VSBHRRMYCDQLJF-ZDNYCOCVSA-N
SMILES [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O
ChEBI Ontology
Outgoing pregnenolone 16α-carbonitrile (CHEBI:35591) has functional parent pregnenolone (CHEBI:16581)
pregnenolone 16α-carbonitrile (CHEBI:35591) is a aliphatic nitrile (CHEBI:80291)
IUPAC Name
3β-hydroxy-20-oxopregn-5-ene-16α-carbonitrile
Synonyms Sources
3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile KEGG COMPOUND
3β-hydroxy-20-oxo-5-pregnene-16α-carbonitrile ChemIDplus
PCN KEGG COMPOUND
PCN ChEBI
pregnenolone 16α-carbonitrile ChemIDplus
pregnenolone carbonitrile ChemIDplus
Pregnenolone-16alpha-carbonitrile KEGG COMPOUND
Manual Xrefs Databases
C15637 KEGG COMPOUND
LSM-2870 LINCS
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Registry Numbers Types Sources
1434-54-4 CAS Registry Number ChemIDplus
2706221 Beilstein Registry Number Beilstein
Last Modified
25 February 2016