KEGG   COMPOUND: C15637
Entry
C15637                      Compound                               
Name
Pregnenolone carbonitrile;
3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile;
Pregnenolone-16alpha-carbonitrile;
PCN
Formula
C22H31NO2
Exact mass
341.2355
Mol weight
341.487
Structure
Other DBs
CAS: 1434-54-4
PubChem: 17396627
ChEBI: 35591
NIKKAJI: J303.918H
LinkDB
KCF data

ATOM        25
            1   C1x C     6.6500  -12.7400
            2   C1y C     6.6500  -14.1400
            3   C1x C     7.8624  -14.8400
            4   C2y C     9.0749  -14.1400
            5   C1z C     9.0749  -12.7400
            6   C1x C     7.8624  -12.0400
            7   C2x C    10.2873  -14.8400
            8   C1x C    11.4997  -14.1400
            9   C1y C    11.4997  -12.7400
            10  C1y C    10.2873  -12.0400
            11  C1y C    12.7122  -12.0400
            12  C1z C    12.7122  -10.6400
            13  C1x C    11.4997   -9.9400
            14  C1x C    10.2873  -10.6400
            15  C1y C    13.9246   -9.9400
            16  C5a C    13.9246   -8.5400
            17  C1y C    15.1370  -10.6400
            18  C1a C    15.1370   -7.8400
            19  O1a O     5.4376  -14.8400
            20  C1a C     9.0749  -11.3400
            21  C1a C    12.7122   -9.2400
            22  C1x C    15.1370  -12.0400
            23  O5a O    12.7122   -7.8400
            24  C3b C    16.1269   -9.6501
            25  N3a N    17.1169   -8.6601
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 1
            18   15  17 1
            19   16  18 1
            20    2  19 1 #Up
            21    5  20 1 #Up
            22   12  21 1 #Up
            23   17  22 1
            24   11  22 1
            25   15  16 1 #Up
            26   16  23 2
            27   17  24 1 #Down
            28   24  25 3

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