KEGG   COMPOUND: C17339
Entry
C17339                      Compound                               
Name
4-Cholesten-7alpha,12alpha-diol-3-one;
7alpha,12alpha-Dihydroxy-4-cholesten-3-one
Formula
C27H44O3
Exact mass
416.3290
Mol weight
416.64
Structure
Reaction
R04823 R04826 R04827
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.3.1.3         1.3.99.5        1.14.14.139
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C17339  4-Cholesten-7alpha,12alpha-diol-3-one
Other DBs
CAS: 1254-03-1
PubChem: 96023699
ChEBI: 28477
LIPIDMAPS: LMST04030114
NIKKAJI: J1.513.288D
LinkDB
KCF data

ATOM        30
            1   C5x C    20.6093  -23.4729
            2   C2x C    21.6574  -24.1716
            3   C2y C    22.9151  -23.4729
            4   C1z C    22.9151  -22.0754
            5   C1x C    21.6574  -21.3766
            6   C1x C    20.6093  -22.0754
            7   C1x C    24.1030  -24.1716
            8   C1y C    25.2909  -23.4729
            9   C1y C    25.2909  -22.0754
            10  C1y C    24.1030  -21.3766
            11  C1y C    26.4788  -21.3766
            12  C1z C    26.4788  -20.0490
            13  C1y C    25.2909  -19.4202
            14  C1x C    24.1030  -20.0490
            15  C1x C    28.8545  -21.3766
            16  C1x C    28.8545  -20.0490
            17  C1y C    27.6666  -19.4202
            18  C1a C    26.4795  -18.7918
            19  C1c C    27.6666  -17.7425
            20  C1b C    28.8545  -17.0438
            21  C1a C    22.9151  -20.7478
            22  C1b C    30.0424  -17.7425
            23  C1b C    31.2302  -17.0438
            24  C1c C    32.4181  -17.7425
            25  C1a C    26.6184  -16.9043
            26  C1a C    33.5361  -17.0438
            27  C1a C    32.4181  -19.0702
            28  O1a O    26.4788  -24.1716
            29  O5x O    19.4214  -24.1716
            30  O1a O    25.2909  -18.0227
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1
            23   19  20 1
            24    4  21 1 #Up
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   19  25 1 #Down
            29   24  26 1
            30   24  27 1
            31    8  28 1 #Down
            32    1  29 2
            33   13  30 1 #Down

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