KEGG   COMPOUND: C17726
Entry
C17726                      Compound                               
Name
beta-Muricholate;
beta-Muricholic acid;
3alpha,6beta,7beta-Trihydroxy-5beta-cholan-24-oic acid;
5beta-Cholanic acid-3alpha,6beta,7beta-triol
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 2393-59-1
PubChem: 96024056
ChEBI: 134119 81298
LIPIDMAPS: LMST04010067
NIKKAJI: J367.450I
LinkDB
KCF data

ATOM        29
            1   C1x C    21.5394  -19.9990
            2   C1y C    21.5394  -21.3979
            3   C1x C    22.7284  -22.0973
            4   C1y C    23.9173  -21.3979
            5   C1z C    23.9173  -19.9990
            6   C1x C    22.7284  -19.3696
            7   C1y C    25.1062  -22.0973
            8   C1y C    26.2952  -21.3979
            9   C1y C    26.2952  -19.9990
            10  C1y C    25.1062  -19.3696
            11  C1y C    27.4842  -19.3696
            12  C1z C    27.4842  -17.9708
            13  C1x C    26.2952  -17.2714
            14  C1x C    25.1062  -17.9708
            15  C1x C    29.7922  -19.3696
            16  C1x C    29.7922  -17.9708
            17  C1y C    28.6731  -17.2714
            18  C1c C    28.6731  -15.9425
            19  C1b C    29.7922  -15.2431
            20  C1b C    30.9811  -15.9425
            21  C6a C    32.1701  -15.2431
            22  O6a O    33.3591  -15.9425
            23  C1a C    23.9173  -18.6701
            24  C1a C    27.4842  -16.6420
            25  O1a O    20.4203  -22.0973
            26  O6a O    32.1701  -13.9143
            27  O1a O    25.1062  -23.4960
            28  O1a O    27.4842  -22.0973
            29  C1a C    27.4766  -15.2794
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 #Up
            31    8  28 1 #Up
            32   18  29 1 #Down

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