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> Main
CHEBI:35591 - pregnenolone 16α-carbonitrile
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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.
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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
View more database links
Registry Numbers
Types
Sources
1434-54-4
CAS Registry Number
ChemIDplus
2706221
Beilstein Registry Number
Beilstein
Last Modified
25 February 2016