KEGG   COMPOUND: C17657
Entry
C17657                      Compound                               

Name
Bitocholate;
Bitocholic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
PubChem: 96024000
ChEBI: 81252
KCF data

ATOM        29
            1   C1x C    21.5579  -20.4378
            2   C1y C    21.5579  -21.8460
            3   C1x C    22.7550  -22.5502
            4   C1y C    23.9520  -21.8460
            5   C1z C    23.9520  -20.4378
            6   C1x C    22.7550  -19.8040
            7   C1x C    25.1493  -22.5502
            8   C1x C    26.2759  -21.8460
            9   C1y C    26.2759  -20.4378
            10  C1y C    25.1493  -19.8040
            11  C1y C    27.4729  -19.8040
            12  C1z C    27.4729  -18.3956
            13  C1y C    26.2759  -17.6914
            14  C1x C    25.1493  -18.3956
            15  C1x C    29.7966  -19.8040
            16  C1x C    29.7966  -18.3956
            17  C1y C    28.6699  -17.6914
            18  C1c C    28.6699  -16.3536
            19  C1a C    28.1092  -14.9445
            20  C1b C    29.7966  -15.6495
            21  C1c C    30.9937  -16.3536
            22  C6a C    32.1908  -15.6495
            23  O6a O    33.3878  -16.3536
            24  C1a C    23.9520  -19.0999
            25  C1a C    27.4729  -17.0577
            26  O1a O    20.4314  -22.5502
            27  O6a O    32.1908  -14.3113
            28  O1a O    30.9937  -17.7619
            29  O1a O    26.2571  -16.3534
BOND        32
            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 #Down
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27    5  24 1 #Up
            28   12  25 1 #Up
            29    2  26 1 #Down
            30   22  27 2
            31   21  28 1 #Down
            32   13  29 1 #Down

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