KEGG   COMPOUND: C18044
Entry
C18044                      Compound                               

Name
3beta-Hydroxypregn-5-en-20-one sulfate;
Pregnenolone sulfate
Formula
C21H32O5S
Exact mass
396.197
Mol weight
396.5408
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
Enzyme
2.8.2.2         2.8.2.14        3.1.6.2
Other DBs
CAS: 1247-64-9
PubChem: 96024264
ChEBI: 35420
ChEMBL: CHEMBL1179605 CHEMBL1330831
PDB-CCD: A8W[PDBj]
NIKKAJI: J468.821J
KCF data

ATOM        27
            1   C1x C    18.8298  -19.7398
            2   C1y C    18.8298  -21.0698
            3   C1x C    20.0198  -21.7698
            4   C2y C    21.2098  -21.0698
            5   C1z C    21.2098  -19.7398
            6   C1x C    20.0198  -19.0398
            7   C2x C    22.3998  -21.7698
            8   C1x C    23.5898  -21.0698
            9   C1y C    23.5898  -19.7398
            10  C1y C    22.3998  -19.0398
            11  C1y C    24.7798  -19.0398
            12  C1z C    24.7798  -17.6398
            13  C1x C    23.5898  -16.9398
            14  C1x C    22.3998  -17.6398
            15  O2a O    17.6399  -21.7698
            16  C1a C    21.2098  -18.3398
            17  C1a C    24.7798  -16.2398
            18  S4a S    16.2399  -21.7698
            19  O1d O    16.2399  -20.3698
            20  O1d O    14.9099  -21.7698
            21  O1d O    16.2399  -23.1698
            22  C1x C    27.2047  -19.0398
            23  C1x C    27.2047  -17.6398
            24  C1y C    25.9922  -16.9398
            25  C5a C    25.9922  -15.5398
            26  C1a C    24.7798  -14.8398
            27  O5a O    27.2047  -14.8398
BOND        30
            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    2  15 1 #Up
            18    5  16 1 #Up
            19   12  17 1 #Up
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   18  21 2
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   12  24 1
            28   24  25 1 #Up
            29   25  26 1
            30   25  27 2

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