KEGG   COMPOUND: C17727
Entry
C17727                      Compound                               

Name
omega-Muricholate;
omega-Muricholic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
PubChem: 96024057
ChEBI: 81299
ChEMBL: CHEMBL159119 CHEMBL2074894
NIKKAJI: J472.758D
KCF data

ATOM        29
            1   C1x C    21.5008  -19.9615
            2   C1y C    21.5008  -21.3661
            3   C1x C    22.6948  -22.0686
            4   C1y C    23.8888  -21.3661
            5   C1z C    23.8888  -19.9615
            6   C1x C    22.6948  -19.3293
            7   C1y C    25.0829  -22.0686
            8   C1y C    26.2768  -21.3661
            9   C1y C    26.2768  -19.9615
            10  C1y C    25.0829  -19.3293
            11  C1y C    27.4709  -19.3293
            12  C1z C    27.4709  -17.9247
            13  C1x C    26.2768  -17.2925
            14  C1x C    25.0829  -17.9247
            15  C1x C    29.7886  -19.3293
            16  C1x C    29.7886  -17.9247
            17  C1y C    28.6648  -17.2925
            18  C1c C    28.6648  -15.9580
            19  C1b C    29.7886  -15.2556
            20  C1b C    30.9827  -15.9580
            21  C6a C    32.1766  -15.2556
            22  O6a O    33.3707  -15.9580
            23  C1a C    23.8888  -18.6270
            24  C1a C    27.4709  -16.6604
            25  O1a O    20.3770  -22.0686
            26  O6a O    32.1766  -13.9212
            27  O1a O    25.0829  -23.4733
            28  O1a O    27.4709  -22.0686
            29  C1a C    27.4148  -15.2648
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
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26    5  23 1 #Up
            27   12  24 1 #Up
            28    2  25 1 #Down
            29   21  26 2
            30    7  27 1 #Down
            31    8  28 1 #Up
            32   18  29 1 #Down

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