KEGG   COMPOUND: C17335
Entry
C17335                      Compound                               
Name
3beta,7alpha-Dihydroxy-5-cholestenoate;
3beta,7alpha-Dihydroxy-5-cholesten-26-oic acid
Formula
C27H44O4
Exact mass
432.3240
Mol weight
432.63
Structure
Reaction
R08727 R08728
Pathway
map00120  Primary bile acid biosynthesis
Enzyme
1.1.1.181       1.14.14.29
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0403 C27 bile acids, alcohols, and derivatives
    C17335  3beta,7alpha-Dihydroxy-5-cholestenoate
Other DBs
CAS: 115538-84-6
PubChem: 96023696
ChEBI: 81015
NIKKAJI: J676.104F
LinkDB
KCF data

ATOM        31
            1   C1y C    22.8938  -26.3348
            2   C1x C    23.9472  -27.0371
            3   C2y C    25.1410  -26.3348
            4   C1z C    25.1410  -25.0006
            5   C1x C    23.9472  -24.2983
            6   C1x C    22.8938  -25.0006
            7   C2x C    26.3348  -27.0371
            8   C1y C    27.5287  -26.3348
            9   C1y C    27.5287  -25.0006
            10  C1y C    26.3348  -24.2983
            11  C1y C    28.7225  -24.2983
            12  C1z C    28.7225  -22.9640
            13  C1x C    27.5287  -22.3320
            14  C1x C    26.3348  -22.9640
            15  C1x C    31.1102  -24.2983
            16  C1x C    31.1102  -22.9640
            17  C1y C    29.9163  -22.3320
            18  C1a C    28.7927  -21.4190
            19  C1c C    29.9163  -20.9275
            20  C1b C    31.1102  -20.2252
            21  C1a C    25.1410  -23.6663
            22  C1b C    32.3040  -20.9275
            23  C1b C    33.4979  -20.2252
            24  C1c C    34.6917  -20.9275
            25  C1a C    28.9332  -19.9443
            26  C6a C    35.8855  -20.2252
            27  C1a C    34.6917  -22.3320
            28  O6a O    37.0794  -20.9275
            29  O6a O    35.8855  -18.8207
            30  O1a O    28.7479  -27.0322
            31  O1a O    21.6627  -26.9936
BOND        34
            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 2
            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   26  28 1
            32   26  29 2
            33    8  30 1 #Down
            34    1  31 1 #Up

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