KEGG   COMPOUND: C17647
Entry
C17647                      Compound                               
Name
alpha-Muricholate;
alpha-Muricholic acid;
5beta-Cholanic acid-3alpha,6beta,7alpha-triol;
3alpha,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
CAS: 2393-58-0
PubChem: 96023991
ChEBI: 134116 81243
LIPIDMAPS: LMST04010066
NIKKAJI: J367.449E
LinkDB
KCF data

ATOM        29
            1   C1x C    23.9616  -24.2409
            2   C1y C    23.9616  -25.6380
            3   C1x C    25.1492  -26.3366
            4   C1y C    26.3368  -25.6380
            5   C1z C    26.3368  -24.2409
            6   C1x C    25.1492  -23.6121
            7   C1y C    27.5243  -26.3366
            8   C1y C    28.7119  -25.6380
            9   C1y C    28.7119  -24.2409
            10  C1y C    27.5243  -23.6121
            11  C1y C    29.8994  -23.6121
            12  C1z C    29.8994  -22.2150
            13  C1x C    28.7119  -21.5163
            14  C1x C    27.5243  -22.2150
            15  C1x C    32.2048  -23.6121
            16  C1x C    32.2048  -22.2150
            17  C1y C    31.0870  -21.5163
            18  C1c C    31.0870  -20.1891
            19  C1a C    30.2488  -18.7919
            20  C1b C    32.2048  -19.4904
            21  C1b C    33.3924  -20.1891
            22  C6a C    34.5800  -19.4904
            23  O6a O    35.7676  -20.1891
            24  C1a C    26.3368  -22.9135
            25  C1a C    29.8994  -20.8876
            26  O1a O    22.8438  -26.3366
            27  O6a O    34.5800  -18.1632
            28  O1a O    27.5243  -27.7337
            29  O1a O    29.9247  -26.3317
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    7  28 1 #Up
            32    8  29 1 #Down

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