KEGG   COMPOUND: C17664
Entry
C17664                      Compound                               

Name
Allochenodeoxycholate;
Allochenodeoxycholic acid;
3alpha,7alpha-Dihydroxy-5alpha-cholanoic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C17664  Allochenodeoxycholate
Other DBs
PubChem: 96024007
ChEBI: 81258
NIKKAJI: J14.876H
KCF data

ATOM        28
            1   C1x C    21.6373  -20.3789
            2   C1y C    21.6373  -21.7834
            3   C1x C    22.8311  -22.4856
            4   C1y C    24.0250  -21.7834
            5   C1z C    24.0250  -20.3789
            6   C1x C    22.8311  -19.7468
            7   C1x C    25.1485  -22.4856
            8   C1y C    26.2722  -21.7834
            9   C1y C    26.2722  -20.3789
            10  C1y C    25.1485  -19.7468
            11  C1y C    27.4659  -19.7468
            12  C1z C    27.4659  -18.3424
            13  C1x C    26.2722  -17.6402
            14  C1x C    25.1485  -18.3424
            15  C1x C    29.7834  -19.7468
            16  C1x C    29.7834  -18.3424
            17  C1y C    28.6598  -17.6402
            18  C1c C    28.6598  -16.3760
            19  C1b C    29.7834  -15.6738
            20  C1b C    30.9772  -16.3760
            21  C6a C    32.1710  -15.6738
            22  O6a O    33.2946  -16.3760
            23  C1a C    24.0250  -19.0446
            24  C1a C    27.4659  -17.0081
            25  O6a O    32.1710  -14.3395
            26  O1a O    27.4659  -22.4856
            27  O1a O    20.4436  -22.4856
            28  C1a C    27.4144  -15.6854
BOND        31
            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    5  23 1 #Up
            27   12  24 1 #Up
            28   21  25 2
            29    8  26 1 #Down
            30    2  27 1 #Down
            31   18  28 1 #Down

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