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CHEBI:35591 - pregnenolone 16α-carbonitrile

ChEBI IDCHEBI:35591
ChEBI Namepregnenolone 16α-carbonitrile
Stars
ASCII Namepregnenolone 16alpha-carbonitrile
Last Modified25 February 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC22H31NO2
Net Charge0
Average Mass341.495
Monoisotopic Mass341.23548
SMILES[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(C)=O)[C@H](C#N)C[C@@]21[H]
InChIInChI=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
InChIKeyVSBHRRMYCDQLJF-ZDNYCOCVSA-N
ChEBI Ontology
Outgoing Relation(s)
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  Source
pregnenolone 16α-carbonitrileChemIDplus
3β-hydroxy-20-oxo-5-pregnene-16α-carbonitrileChemIDplus
PCNChEBI
pregnenolone carbonitrileChemIDplus
PCNKEGG COMPOUND
3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrileKEGG COMPOUND
Manual XrefsDatabases
C15637KEGG COMPOUND
LSM-2870LINCS
Registry NumbersSources
Beilstein:2706221Beilstein
CAS:1434-54-4ChemIDplus
CAS:1434-54-4KEGG COMPOUND