KEGG   COMPOUND: C05453
Entry
C05453                      Compound                               
Name
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one;
5beta-Cholesten-7alpha,12alpha-diol-3-one
Formula
C27H46O3
Exact mass
418.3447
Mol weight
418.65
Structure
Reaction
R04823 R04824 R04825
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.1.1.50        1.3.1.3
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C05453  7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
Other DBs
PubChem: 7815
ChEBI: 2288
LIPIDMAPS: LMST04030113
NIKKAJI: J2.755.946H
LinkDB
KCF data

ATOM        30
            1   C5x C    20.6187  -23.0655
            2   C1x C    21.6674  -23.7645
            3   C1y C    22.9256  -23.0655
            4   C1z C    22.9256  -21.6674
            5   C1x C    21.6674  -20.9683
            6   C1x C    20.6187  -21.6674
            7   C1x C    24.1140  -23.7645
            8   C1y C    25.3025  -23.0655
            9   C1y C    25.3025  -21.6674
            10  C1y C    24.1140  -20.9683
            11  C1y C    26.4908  -20.9683
            12  C1z C    26.4908  -19.6401
            13  C1y C    25.3025  -19.0110
            14  C1x C    24.1140  -19.6401
            15  C1x C    28.8677  -20.9683
            16  C1x C    28.8677  -19.6401
            17  C1y C    27.6792  -19.0110
            18  C1a C    26.4914  -18.2422
            19  C1c C    27.6792  -17.2627
            20  C1b C    28.8677  -16.5637
            21  C1a C    22.9256  -20.3392
            22  C1b C    30.0560  -17.2627
            23  C1b C    31.2444  -16.5637
            24  C1c C    32.4329  -17.2627
            25  C1a C    26.7005  -16.2841
            26  C1a C    33.5514  -16.5637
            27  C1a C    32.4329  -18.5910
            28  O1a O    26.4908  -23.7645
            29  O5x O    19.4304  -23.7645
            30  O1a O    25.3025  -17.6129
BOND        33
            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     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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