KEGG   COMPOUND: C17726Help
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
Mol fileKCF fileDB searchJmolKegDraw
Comment
This bile acid is generated from liver of Rodents
Pathway
Secondary bile acid biosynthesis
Other DBs
CAS: 
2393-59-1
PubChem: 
NIKKAJI: 
KCF data Show

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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