KEGG   DRUG: Pregnenolone
Entry
D00143                      Drug                                   
Name
Pregnenolone (JAN/INN)
Formula
C21H32O2
Exact mass
316.2402
Mol weight
316.4776
Structure
Simcomp
Remark
Same as: C01953
Chemical structure group: DG01792
Efficacy
Prohormone
Comment
progesterone congener
Other DBs
CAS: 145-13-1
PubChem: 7847211
ChEBI: 16581
PDB-CCD: PLO[PDBj]
LigandBox: D00143
NIKKAJI: J11.381F
KCF data

ATOM        23
            1   C1y C    18.6023  -16.9388
            2   C1y C    19.7754  -17.6171
            3   C1z C    17.4413  -17.6231
            4   C1x C    18.5900  -15.5825
            5   C1y C    20.9545  -16.9266
            6   C1x C    19.7876  -18.9735
            7   C2y C    17.4413  -18.9672
            8   C1x C    16.2744  -16.9632
            9   C1x C    19.7692  -14.8920
            10  C1z C    20.9608  -15.5703
            11  C1x C    23.3128  -16.9388
            12  C2x C    18.6144  -19.6456
            13  C1x C    16.2744  -19.6456
            14  C1x C    15.1196  -17.6231
            15  C1y C    22.1399  -14.8860
            16  C1x C    23.3190  -15.5763
            17  C1y C    15.1196  -18.9672
            18  C5a C    22.1399  -13.5174
            19  O1a O    13.9710  -19.6272
            20  C1a C    20.9913  -12.7105
            21  O5a O    23.2947  -12.7105
            22  C1a C    17.4413  -16.2205
            23  C1a C    20.9608  -14.1678
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1 #Up
            18   17  19 1 #Up
            19   18  20 1
            20   18  21 2
            21    7  12 2
            22    9  10 1
            23   14  17 1
            24   15  16 1
            25    3  22 1 #Up
            26   10  23 1 #Up

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Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (8)   
   KEGG COMPOUND (1)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   KNApSAcK (2)   
   NIKKAJI (1)   
   PDB-CCD (1)   
All databases (10)   

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