KEGG   COMPOUND: C05445
Entry
C05445                      Compound                               
Name
3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al
Formula
C27H46O3
Exact mass
418.3447
Mol weight
418.65
Structure
Reaction
R04506 R04805 R08758 R08760
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.1.1.1         1.2.1.3         1.14.15.15
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C05445  3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al
Other DBs
PubChem: 7807
ChEBI: 27428
LIPIDMAPS: LMST04030162
NIKKAJI: J2.755.883F
LinkDB
KCF data

ATOM        30
            1   C1x C    21.4677  -21.2964
            2   C1y C    21.4677  -22.6705
            3   C1x C    22.6577  -23.3575
            4   C1y C    23.8477  -22.6705
            5   C1z C    23.8477  -21.2964
            6   C1x C    22.6577  -20.6094
            7   C1x C    25.0376  -23.3575
            8   C1y C    26.2275  -22.6705
            9   C1y C    26.2275  -21.2964
            10  C1y C    25.0376  -20.6094
            11  C1y C    27.4176  -20.6094
            12  C1z C    27.4176  -19.2353
            13  C1x C    26.2275  -18.5483
            14  C1x C    25.0376  -19.2353
            15  C1x C    29.7974  -20.6094
            16  C1x C    29.7974  -19.2353
            17  C1y C    28.6075  -18.5483
            18  C1c C    28.6075  -17.1743
            19  C1b C    29.8027  -16.4872
            20  C1b C    30.9928  -17.1743
            21  C1b C    32.1827  -16.4872
            22  C1c C    33.3726  -17.1743
            23  C4a C    34.5626  -16.4872
            24  C1a C    33.3726  -18.5482
            25  C1a C    27.4222  -16.4884
            26  C1a C    27.4176  -17.8613
            27  C1a C    23.8477  -19.9224
            28  O1a O    20.2778  -23.3575
            29  O1a O    27.4030  -23.3491
            30  O4a O    35.8024  -17.2025
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     4   7 1
            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   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 1
            28   18  25 1 #Down
            29   12  26 1 #Up
            30    5  27 1 #Up
            31    2  28 1 #Down
            32    8  29 1 #Down
            33   23  30 2

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